Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10060. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # irc=(maxpoints=150,recorrect=never,calcfc) pm6 geom=connectivity int egral=grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=10,26=1,38=1,42=150,44=3,57=2,131=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=10,26=1,42=150,44=3,131=1/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=2,16=1,25=1,41=3900000,71=2,75=-5,135=20,140=1/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 7/10=1,18=20,25=1/1,2,3,16; 1/14=-1,18=10,26=1,42=150,44=3,131=1/23(-8); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.88146 0.10638 0. C -0.88231 1.51273 0.00076 C -1.81201 2.16336 0.8047 C -2.20246 1.57799 2.13789 C -2.20191 0.03704 2.13692 C -1.80998 -0.54635 0.80339 H -0.28653 -0.4379 -0.72652 H -0.28796 2.05859 -0.72502 H -1.97164 3.23729 0.71276 H -1.48377 1.94957 2.89801 H -1.48363 -0.335 2.8972 H -1.96894 -1.62019 0.70976 H -3.19394 1.96728 2.44511 H -3.19339 -0.35333 2.44285 C -5.2667 0.80774 1.06188 C -3.53351 1.5097 -0.29263 C -3.53348 0.10888 -0.29402 H -6.30853 0.8078 0.71455 H -3.27387 2.22638 -1.04846 H -3.27236 -0.60676 -1.05022 H -5.12422 0.80669 2.15017 O -4.60276 1.9734 0.50537 O -4.60225 -0.35668 0.50319 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 150 Step size = 0.100 bohr Integration scheme = HPC Redo corrector integration= Never DWI Weight Power = 2 DWI will use Hessian update vectors when possible. Initial Hessian = CalcFC Hessian evaluation = All updating Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.881459 0.106383 0.000000 2 6 0 -0.882309 1.512732 0.000756 3 6 0 -1.812008 2.163361 0.804703 4 6 0 -2.202460 1.577989 2.137891 5 6 0 -2.201911 0.037039 2.136919 6 6 0 -1.809981 -0.546354 0.803392 7 1 0 -0.286529 -0.437899 -0.726518 8 1 0 -0.287964 2.058589 -0.725020 9 1 0 -1.971640 3.237286 0.712762 10 1 0 -1.483767 1.949573 2.898005 11 1 0 -1.483626 -0.335002 2.897203 12 1 0 -1.968940 -1.620185 0.709757 13 1 0 -3.193937 1.967279 2.445106 14 1 0 -3.193387 -0.353328 2.442852 15 6 0 -5.266705 0.807736 1.061879 16 6 0 -3.533508 1.509703 -0.292633 17 6 0 -3.533481 0.108880 -0.294024 18 1 0 -6.308528 0.807801 0.714550 19 1 0 -3.273870 2.226383 -1.048463 20 1 0 -3.272359 -0.606755 -1.050217 21 1 0 -5.124216 0.806693 2.150175 22 8 0 -4.602761 1.973396 0.505365 23 8 0 -4.602254 -0.356681 0.503186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.406349 0.000000 3 C 2.396795 1.390679 0.000000 4 C 2.912258 2.512848 1.507482 0.000000 5 C 2.512932 2.912424 2.539305 1.540950 0.000000 6 C 1.390560 2.396797 2.709716 2.539244 1.507399 7 H 1.085363 2.165374 3.382052 3.992422 3.477575 8 H 2.165410 1.085337 2.161883 3.477432 3.992562 9 H 3.391029 2.160482 1.089610 2.199440 3.510389 10 H 3.486912 2.991092 2.129639 1.110121 2.180085 11 H 2.991857 3.487852 3.275394 2.180094 1.110126 12 H 2.160418 3.390961 3.787989 3.510330 2.199422 13 H 3.845651 3.394861 2.153857 1.108582 2.192013 14 H 3.394683 3.845399 3.305369 2.192013 1.108605 15 C 4.566165 4.565734 3.720052 3.337767 3.338060 16 C 3.014682 2.667385 2.143590 2.771967 3.137613 17 C 2.668272 3.014367 2.896819 3.137532 2.772674 18 H 5.518664 5.518177 4.697272 4.413489 4.413786 19 H 3.364120 2.707346 2.361194 3.423622 4.011107 20 H 2.707014 3.362902 3.639629 4.010215 3.423181 21 H 4.807772 4.807522 3.823815 3.021871 3.021988 22 O 4.193950 3.782672 2.813182 2.929664 3.489345 23 O 3.783112 4.193463 3.771869 3.489157 2.930144 6 7 8 9 10 6 C 0.000000 7 H 2.161780 0.000000 8 H 3.382057 2.496489 0.000000 9 H 3.788176 4.291633 2.508248 0.000000 10 H 3.274671 4.502285 3.816823 2.582927 0.000000 11 H 2.129606 3.817720 4.503264 4.215588 2.284575 12 H 1.089563 2.508225 4.291578 4.857473 4.215091 13 H 3.305890 4.929209 4.301478 2.471425 1.769212 14 H 2.153811 4.301381 4.928919 4.168739 2.904018 15 C 3.721467 5.436186 5.435578 4.108777 4.357266 16 C 2.898135 3.811074 3.319908 2.536690 3.817734 17 C 2.145718 3.320951 3.810578 3.638666 4.216459 18 H 4.698782 6.316084 6.315380 4.971016 5.417512 19 H 3.641484 4.015751 3.008057 2.412393 4.342315 20 H 2.361793 3.008068 4.014527 4.424547 5.032130 21 H 3.824750 5.764338 5.763968 4.232337 3.888225 22 O 3.773272 5.095266 4.487603 2.926300 3.931083 23 O 2.814763 4.488235 5.094617 4.458772 4.558391 11 12 13 14 15 11 H 0.000000 12 H 2.583050 0.000000 13 H 2.903455 4.169167 0.000000 14 H 1.769196 2.471399 2.320608 0.000000 15 C 4.357287 4.110237 2.748495 2.748418 0.000000 16 C 4.216634 3.639898 2.796408 3.327078 2.308989 17 C 3.818752 2.538706 3.327427 2.796389 2.308882 18 H 5.417532 4.972641 3.746984 3.746912 1.098195 19 H 5.033284 4.426089 3.504076 4.341735 3.230711 20 H 4.342297 2.413183 4.341553 3.503140 3.230967 21 H 3.887855 4.233238 2.271546 2.271433 1.097585 22 O 4.558354 4.460114 2.397377 3.339736 1.452340 23 O 3.931619 2.928047 3.339940 2.397336 1.452412 16 17 18 19 20 16 C 0.000000 17 C 1.400824 0.000000 18 H 3.034439 3.034238 0.000000 19 H 1.073462 2.262829 3.785464 0.000000 20 H 2.263079 1.073381 3.785986 2.833139 0.000000 21 H 2.998647 2.998581 1.861079 3.958609 3.958500 22 O 1.412485 2.293208 2.076538 2.060178 3.293476 23 O 2.293237 1.412291 2.076551 3.293089 2.060150 21 22 23 21 H 0.000000 22 O 2.082909 0.000000 23 O 2.082896 2.330078 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8999907 1.0978171 1.0231923 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3648042372 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.543299727497E-02 A.U. after 18 cycles NFock= 17 Conv=0.60D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.88D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.27D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.58D-06 Max=1.67D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.41D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.26D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.16989 -1.08388 -1.06195 -0.97186 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78359 -0.76468 Alpha occ. eigenvalues -- -0.65774 -0.64636 -0.62453 -0.59961 -0.57202 Alpha occ. eigenvalues -- -0.57094 -0.55800 -0.52433 -0.50339 -0.50086 Alpha occ. eigenvalues -- -0.49231 -0.48979 -0.47428 -0.46323 -0.43305 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39272 -0.30820 -0.30189 Alpha virt. eigenvalues -- 0.01161 0.01458 0.05898 0.07900 0.08624 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16614 Alpha virt. eigenvalues -- 0.17783 0.17930 0.18453 0.18522 0.19415 Alpha virt. eigenvalues -- 0.20263 0.20760 0.20875 0.21393 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23073 0.23449 0.23712 0.23925 Alpha virt. eigenvalues -- 0.23991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201152 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.201635 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080528 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.258306 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.081016 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.857884 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.857848 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.870191 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862199 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862208 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870170 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.857441 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857446 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.791318 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 3.993081 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 3.993167 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871865 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.823270 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.823206 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.876204 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.425936 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.425719 Mulliken charges: 1 1 C -0.201152 2 C -0.201635 3 C -0.080528 4 C -0.258306 5 C -0.258210 6 C -0.081016 7 H 0.142116 8 H 0.142152 9 H 0.129809 10 H 0.137801 11 H 0.137792 12 H 0.129830 13 H 0.142559 14 H 0.142554 15 C 0.208682 16 C 0.006919 17 C 0.006833 18 H 0.128135 19 H 0.176730 20 H 0.176794 21 H 0.123796 22 O -0.425936 23 O -0.425719 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059036 2 C -0.059484 3 C 0.049282 4 C 0.022054 5 C 0.022136 6 C 0.048813 15 C 0.460613 16 C 0.183649 17 C 0.183628 22 O -0.425936 23 O -0.425719 APT charges: 1 1 C -0.201152 2 C -0.201635 3 C -0.080528 4 C -0.258306 5 C -0.258210 6 C -0.081016 7 H 0.142116 8 H 0.142152 9 H 0.129809 10 H 0.137801 11 H 0.137792 12 H 0.129830 13 H 0.142559 14 H 0.142554 15 C 0.208682 16 C 0.006919 17 C 0.006833 18 H 0.128135 19 H 0.176730 20 H 0.176794 21 H 0.123796 22 O -0.425936 23 O -0.425719 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059036 2 C -0.059484 3 C 0.049282 4 C 0.022054 5 C 0.022136 6 C 0.048813 15 C 0.460613 16 C 0.183649 17 C 0.183628 22 O -0.425936 23 O -0.425719 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0687 Y= -0.0010 Z= 0.2344 Tot= 0.2442 N-N= 3.833648042372D+02 E-N=-6.904635421228D+02 KE=-3.754905621474D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.485 0.031 83.845 -10.185 0.012 46.270 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002055 -0.000042484 0.000015536 2 6 -0.000003911 0.000045855 0.000022835 3 6 0.000074960 0.000006811 0.000026614 4 6 -0.000003878 0.000006024 -0.000016237 5 6 -0.000004262 -0.000005640 -0.000008604 6 6 0.000049231 -0.000005221 0.000016668 7 1 -0.000003827 -0.000000355 -0.000002817 8 1 -0.000004012 0.000000196 -0.000003699 9 1 -0.000006191 -0.000007060 -0.000004274 10 1 0.000002913 -0.000000027 -0.000003159 11 1 0.000003152 0.000001616 -0.000002881 12 1 -0.000003038 0.000003205 -0.000002512 13 1 -0.000004767 0.000002000 0.000009260 14 1 -0.000000578 -0.000002327 0.000003680 15 6 -0.000003304 -0.000003913 0.000005512 16 6 -0.000062413 -0.000044814 -0.000030268 17 6 -0.000044907 0.000045844 -0.000018291 18 1 -0.000001199 0.000000850 0.000001160 19 1 -0.000000617 0.000004287 0.000011023 20 1 0.000000484 -0.000003449 0.000005871 21 1 0.000005273 0.000001859 -0.000013159 22 8 0.000008668 -0.000005550 -0.000011097 23 8 0.000000168 0.000002294 -0.000001160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074960 RMS 0.000019615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.2578 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045499 -0.696459 -0.686135 2 6 0 2.044656 0.698507 -0.685388 3 6 0 1.096143 1.351067 0.114706 4 6 0 0.722826 0.769573 1.455236 5 6 0 0.723375 -0.771616 1.454266 6 6 0 1.098206 -1.351145 0.113420 7 1 0 2.646154 -1.249092 -1.401713 8 1 0 2.644718 1.252714 -1.400203 9 1 0 0.952747 2.427866 0.028021 10 1 0 1.443279 1.141859 2.212322 11 1 0 1.443416 -1.144352 2.211535 12 1 0 0.955406 -2.427824 0.024993 13 1 0 -0.268427 1.158237 1.765362 14 1 0 -0.267883 -1.161361 1.763106 15 6 0 -2.340883 -0.000797 0.377788 16 6 0 -0.594989 0.708347 -0.966132 17 6 0 -0.594994 -0.706837 -0.967552 18 1 0 -3.382743 -0.000734 0.030408 19 1 0 -0.365037 1.411085 -1.746610 20 1 0 -0.363510 -1.408545 -1.748367 21 1 0 -2.199070 -0.001846 1.466247 22 8 0 -1.677741 1.164514 -0.178737 23 8 0 -1.677230 -1.164869 -0.180921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.394967 0.000000 3 C 2.394784 1.402021 0.000000 4 C 2.912762 2.516855 1.508152 0.000000 5 C 2.516938 2.912931 2.537551 1.541190 0.000000 6 C 1.401880 2.394773 2.702213 2.537484 1.508052 7 H 1.085468 2.160571 3.385689 3.992037 3.475871 8 H 2.160609 1.085440 2.168573 3.475719 3.992175 9 H 3.386079 2.166079 1.089757 2.199941 3.510480 10 H 3.484700 2.992480 2.136414 1.109427 2.180436 11 H 2.993260 3.485654 3.277867 2.180447 1.109435 12 H 2.166017 3.386008 3.782575 3.510418 2.199928 13 H 3.847596 3.401159 2.150326 1.108973 2.191982 14 H 3.400978 3.847346 3.300013 2.191984 1.108997 15 C 4.566862 4.566434 3.702687 3.337765 3.338060 16 C 3.004007 2.654551 2.107421 2.757427 3.128370 17 C 2.655468 3.003725 2.875099 3.128312 2.758169 18 H 5.519355 5.518873 4.679197 4.413525 4.413823 19 H 3.372986 2.727742 2.367096 3.441918 4.024231 20 H 2.727403 3.371774 3.635531 4.023357 3.441491 21 H 4.809533 4.809287 3.809917 3.022033 3.022147 22 O 4.193232 3.785511 2.795593 2.930626 3.490080 23 O 3.785943 4.192743 3.756185 3.489892 2.931107 6 7 8 9 10 6 C 0.000000 7 H 2.168453 0.000000 8 H 3.385681 2.501806 0.000000 9 H 3.782773 4.293226 2.506705 0.000000 10 H 3.277123 4.497200 3.808685 2.581783 0.000000 11 H 2.136357 3.809608 4.498189 4.215356 2.286212 12 H 1.089701 2.506697 4.293170 4.855691 4.214863 13 H 3.300545 4.931570 4.303039 2.474182 1.769175 14 H 2.150274 4.302951 4.931280 4.169293 2.904255 15 C 3.704141 5.440166 5.439555 4.107156 4.357873 16 C 2.876430 3.811339 3.313677 2.518049 3.800663 17 C 2.109635 3.314752 3.810874 3.634973 4.205215 18 H 4.680748 6.321152 6.320448 4.969363 5.418187 19 H 3.637403 4.032712 3.033760 2.433046 4.360691 20 H 2.367733 3.033755 4.031495 4.427881 5.045405 21 H 3.810876 5.766890 5.766519 4.231541 3.889910 22 O 3.757629 5.100709 4.492595 2.925452 3.931722 23 O 2.797209 4.493226 5.100057 4.457373 4.559187 11 12 13 14 15 11 H 0.000000 12 H 2.581941 0.000000 13 H 2.903686 4.169710 0.000000 14 H 1.769158 2.474146 2.319600 0.000000 15 C 4.357896 4.108581 2.750235 2.750153 0.000000 16 C 4.205372 3.636154 2.787490 3.324386 2.314552 17 C 3.801727 2.520055 3.324751 2.787487 2.314424 18 H 5.418209 4.970948 3.748632 3.748553 1.098247 19 H 5.046550 4.429375 3.522388 4.352588 3.226522 20 H 4.360689 2.433778 4.352437 3.521461 3.226809 21 H 3.889534 4.232410 2.272145 2.272022 1.097659 22 O 4.559154 4.458684 2.401193 3.341878 1.451698 23 O 3.932263 2.927153 3.342090 2.401148 1.451776 16 17 18 19 20 16 C 0.000000 17 C 1.415185 0.000000 18 H 3.044250 3.044018 0.000000 19 H 1.075111 2.268349 3.775920 0.000000 20 H 2.268636 1.075013 3.776472 2.819631 0.000000 21 H 2.998986 2.998908 1.860838 3.960114 3.960029 22 O 1.414366 2.301418 2.075711 2.059664 3.288096 23 O 2.301465 1.414148 2.075727 3.287669 2.059642 21 22 23 21 H 0.000000 22 O 2.082824 0.000000 23 O 2.082811 2.329384 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9036956 1.1009621 1.0258707 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.5222855100 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 5.526992 -1.527912 -1.291756 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.668532249000E-02 A.U. after 15 cycles NFock= 14 Conv=0.69D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002446385 0.005198800 -0.002750252 2 6 0.002445172 -0.005188898 -0.002750266 3 6 -0.014967603 -0.002740287 -0.005170530 4 6 0.000555451 0.000130614 0.000730175 5 6 0.000555408 -0.000129589 0.000739791 6 6 -0.014966264 0.002731479 -0.005159967 7 1 0.000572294 -0.000175595 0.000659155 8 1 0.000571793 0.000175640 0.000658982 9 1 0.000061824 -0.000078166 -0.000033652 10 1 0.000131644 0.000049311 -0.000127422 11 1 0.000131606 -0.000047196 -0.000126042 12 1 0.000061918 0.000074718 -0.000033622 13 1 0.000054779 -0.000037585 0.000231975 14 1 0.000058575 0.000037052 0.000226145 15 6 0.000794805 -0.000001841 -0.000460747 16 6 0.011833029 0.007546666 0.008243281 17 6 0.011828469 -0.007546784 0.008231134 18 1 0.000076286 0.000000982 -0.000053298 19 1 -0.001243171 -0.000752123 -0.000845992 20 1 -0.001242403 0.000751569 -0.000852722 21 1 0.000017954 0.000001652 -0.000040984 22 8 0.000113669 -0.000435016 -0.000660219 23 8 0.000108382 0.000434595 -0.000654924 ------------------------------------------------------------------- Cartesian Forces: Max 0.014967603 RMS 0.004061560 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013991 at pt 52 Maximum DWI gradient std dev = 0.045715711 at pt 4 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25775 NET REACTION COORDINATE UP TO THIS POINT = 0.25775 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048106 -0.690595 -0.689077 2 6 0 2.047267 0.692651 -0.688334 3 6 0 1.079339 1.347796 0.108643 4 6 0 0.723474 0.769716 1.456104 5 6 0 0.724025 -0.771758 1.455139 6 6 0 1.081404 -1.347880 0.107362 7 1 0 2.654439 -1.251904 -1.393099 8 1 0 2.652990 1.255527 -1.391587 9 1 0 0.953656 2.427455 0.027643 10 1 0 1.445077 1.142563 2.210751 11 1 0 1.445217 -1.145037 2.209976 12 1 0 0.956300 -2.427415 0.024606 13 1 0 -0.267802 1.157639 1.768598 14 1 0 -0.267255 -1.160779 1.766307 15 6 0 -2.339971 -0.000798 0.377239 16 6 0 -0.581617 0.716359 -0.956548 17 6 0 -0.581624 -0.714854 -0.957978 18 1 0 -3.381820 -0.000726 0.029692 19 1 0 -0.381309 1.403557 -1.761095 20 1 0 -0.379789 -1.401002 -1.762904 21 1 0 -2.198849 -0.001830 1.465838 22 8 0 -1.677695 1.164166 -0.179293 23 8 0 -1.677186 -1.164522 -0.181472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383246 0.000000 3 C 2.393722 1.414663 0.000000 4 C 2.913582 2.521306 1.508797 0.000000 5 C 2.521396 2.913750 2.536101 1.541474 0.000000 6 C 1.414515 2.393698 2.695677 2.536027 1.508688 7 H 1.085521 2.155608 3.390370 3.991683 3.474119 8 H 2.155643 1.085493 2.176139 3.473959 3.991822 9 H 3.381382 2.172132 1.089964 2.200360 3.510760 10 H 3.483262 2.994954 2.143535 1.108701 2.180708 11 H 2.995747 3.484217 3.280805 2.180715 1.108709 12 H 2.172078 3.381317 3.778150 3.510704 2.200359 13 H 3.849618 3.407679 2.146252 1.109398 2.191928 14 H 3.407474 3.849348 3.294559 2.191936 1.109414 15 C 4.568158 4.567732 3.685449 3.338014 3.338311 16 C 2.994412 2.642637 2.071743 2.743537 3.120164 17 C 2.643553 2.994135 2.854997 3.120100 2.744283 18 H 5.520565 5.520084 4.661190 4.413804 4.414108 19 H 3.381827 2.748488 2.373294 3.460154 4.037068 20 H 2.748173 3.380634 3.631478 4.036238 3.459791 21 H 4.811931 4.811680 3.796049 3.022474 3.022597 22 O 4.193043 3.789036 2.778104 2.931846 3.491049 23 O 3.789468 4.192559 3.740901 3.490859 2.932332 6 7 8 9 10 6 C 0.000000 7 H 2.176014 0.000000 8 H 3.390348 2.507432 0.000000 9 H 3.778337 4.295213 2.505069 0.000000 10 H 3.280062 4.492635 3.801139 2.580388 0.000000 11 H 2.143476 3.802078 4.493627 4.215081 2.287600 12 H 1.089906 2.505072 4.295162 4.854872 4.214603 13 H 3.295100 4.933733 4.304344 2.476957 1.769090 14 H 2.146156 4.304236 4.933423 4.170012 2.904306 15 C 3.686905 5.444584 5.443966 4.106898 4.358397 16 C 2.856331 3.812702 3.307967 2.500709 3.784299 17 C 2.073966 3.309056 3.812236 3.633544 4.195040 18 H 4.662749 6.326626 6.325910 4.969147 5.418769 19 H 3.633328 4.050020 3.060298 2.455623 4.379425 20 H 2.373984 3.060314 4.048799 4.431842 5.058635 21 H 3.797021 5.769802 5.769417 4.231799 3.891365 22 O 3.742348 5.106672 4.498093 2.926214 3.932490 23 O 2.779724 4.498739 5.106020 4.457281 4.560032 11 12 13 14 15 11 H 0.000000 12 H 2.580577 0.000000 13 H 2.903716 4.170437 0.000000 14 H 1.769082 2.476889 2.318419 0.000000 15 C 4.358424 4.108312 2.751679 2.751585 0.000000 16 C 4.195203 3.634717 2.778421 3.322109 2.320584 17 C 3.785377 2.502708 3.322489 2.778382 2.320446 18 H 5.418798 4.970727 3.750028 3.749942 1.098289 19 H 5.059737 4.433314 3.540069 4.362499 3.221963 20 H 4.379491 2.456389 4.362418 3.539167 3.222282 21 H 3.891000 4.232680 2.272658 2.272553 1.097709 22 O 4.560000 4.458582 2.404603 3.343661 1.451027 23 O 3.933040 2.927903 3.343885 2.404530 1.451101 16 17 18 19 20 16 C 0.000000 17 C 1.431214 0.000000 18 H 3.054180 3.053943 0.000000 19 H 1.076876 2.274377 3.765899 0.000000 20 H 2.274679 1.076774 3.766479 2.804561 0.000000 21 H 2.999865 2.999785 1.860628 3.961271 3.961242 22 O 1.416348 2.310506 2.074775 2.059131 3.282144 23 O 2.310569 1.416129 2.074798 3.281698 2.059148 21 22 23 21 H 0.000000 22 O 2.082692 0.000000 23 O 2.082694 2.328689 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9067257 1.1037695 1.0282036 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.6451298844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= -0.000094 0.000001 -0.000120 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106116292977E-01 A.U. after 15 cycles NFock= 14 Conv=0.47D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004530442 0.008841726 -0.005228976 2 6 0.004535595 -0.008827753 -0.005238252 3 6 -0.029948406 -0.005699629 -0.011036309 4 6 0.001107995 0.000221120 0.001495633 5 6 0.001110004 -0.000219221 0.001500181 6 6 -0.029922334 0.005686771 -0.011009944 7 1 0.001198113 -0.000383984 0.001399842 8 1 0.001197084 0.000384423 0.001400467 9 1 0.000163490 -0.000164165 -0.000046774 10 1 0.000273109 0.000126068 -0.000275968 11 1 0.000272946 -0.000124683 -0.000274172 12 1 0.000157807 0.000165247 -0.000050019 13 1 0.000118473 -0.000106567 0.000486794 14 1 0.000117803 0.000105825 0.000486026 15 6 0.001686494 0.000002069 -0.001001981 16 6 0.023867209 0.014661045 0.016727498 17 6 0.023847960 -0.014671556 0.016693857 18 1 0.000157476 0.000000431 -0.000119582 19 1 -0.002416704 -0.001578181 -0.001608797 20 1 -0.002420011 0.001578341 -0.001612361 21 1 0.000020532 0.000000194 -0.000053421 22 8 0.000171505 -0.000872548 -0.001316475 23 8 0.000173416 0.000875030 -0.001317266 ------------------------------------------------------------------- Cartesian Forces: Max 0.029948406 RMS 0.008098176 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000020210 at pt 31 Maximum DWI gradient std dev = 0.023988662 at pt 55 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.51544 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050658 -0.685552 -0.692004 2 6 0 2.049823 0.687616 -0.691267 3 6 0 1.062370 1.344597 0.102372 4 6 0 0.724116 0.769830 1.456927 5 6 0 0.724668 -0.771870 1.455965 6 6 0 1.064448 -1.344687 0.101105 7 1 0 2.663109 -1.254936 -1.383838 8 1 0 2.661652 1.258562 -1.382320 9 1 0 0.954727 2.426949 0.027445 10 1 0 1.446991 1.143470 2.208865 11 1 0 1.447131 -1.145935 2.208102 12 1 0 0.957332 -2.426898 0.024383 13 1 0 -0.267084 1.156898 1.771966 14 1 0 -0.266542 -1.160043 1.769673 15 6 0 -2.339003 -0.000797 0.376665 16 6 0 -0.568190 0.724454 -0.946903 17 6 0 -0.568206 -0.722956 -0.948351 18 1 0 -3.380787 -0.000723 0.028824 19 1 0 -0.396817 1.394763 -1.774024 20 1 0 -0.395318 -1.392206 -1.775864 21 1 0 -2.198739 -0.001830 1.465466 22 8 0 -1.677640 1.163797 -0.179840 23 8 0 -1.677131 -1.164151 -0.182019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.373169 0.000000 3 C 2.393585 1.427077 0.000000 4 C 2.914748 2.525667 1.509832 0.000000 5 C 2.525761 2.914916 2.534894 1.541700 0.000000 6 C 1.426916 2.393548 2.689285 2.534810 1.509707 7 H 1.085324 2.151577 3.395402 3.991155 3.472087 8 H 2.151611 1.085296 2.183899 3.471920 3.991293 9 H 3.377327 2.177398 1.090270 2.200601 3.510846 10 H 3.482065 2.996994 2.150744 1.107956 2.181086 11 H 2.997801 3.483028 3.284035 2.181093 1.107965 12 H 2.177351 3.377261 3.773763 3.510789 2.200608 13 H 3.851974 3.414059 2.142481 1.109752 2.191706 14 H 3.413856 3.851703 3.289243 2.191716 1.109769 15 C 4.569471 4.569046 3.668059 3.338192 3.338491 16 C 2.985207 2.630722 2.035751 2.729563 3.111951 17 C 2.631647 2.984943 2.835061 3.111891 2.730320 18 H 5.521701 5.521220 4.642945 4.414007 4.414313 19 H 3.389486 2.767394 2.377521 3.476504 4.047821 20 H 2.767113 3.388322 3.625288 4.047032 3.476191 21 H 4.814513 4.814262 3.782291 3.023014 3.023138 22 O 4.193162 3.792398 2.760433 2.933027 3.491954 23 O 3.792829 4.192679 3.725528 3.491764 2.933516 6 7 8 9 10 6 C 0.000000 7 H 2.183765 0.000000 8 H 3.395367 2.513499 0.000000 9 H 3.773951 4.297274 2.503229 0.000000 10 H 3.283278 4.487628 3.792790 2.578417 0.000000 11 H 2.150671 3.793747 4.488630 4.214644 2.289405 12 H 1.090202 2.503250 4.297224 4.853849 4.214173 13 H 3.289785 4.935795 4.305502 2.479759 1.768930 14 H 2.142370 4.305403 4.935487 4.170536 2.904351 15 C 3.669530 5.449161 5.448537 4.106649 4.358905 16 C 2.836401 3.814472 3.302535 2.483369 3.767678 17 C 2.038005 3.303642 3.814017 3.632273 4.184803 18 H 4.644521 6.332246 6.331524 4.968931 5.419335 19 H 3.627118 4.066485 3.086457 2.477372 4.396155 20 H 2.378273 3.086504 4.065281 4.434015 5.069696 21 H 3.783271 5.772901 5.772511 4.232165 3.893033 22 O 3.726991 5.112923 4.503819 2.927094 3.933147 23 O 2.762065 4.504475 5.112269 4.457192 4.560875 11 12 13 14 15 11 H 0.000000 12 H 2.578643 0.000000 13 H 2.903754 4.170951 0.000000 14 H 1.768924 2.479683 2.316942 0.000000 15 C 4.358934 4.108027 2.753175 2.753074 0.000000 16 C 4.184964 3.633405 2.769462 3.319955 2.326714 17 C 3.768778 2.485336 3.320339 2.769422 2.326564 18 H 5.419368 4.970474 3.751504 3.751413 1.098320 19 H 5.070761 4.435434 3.556326 4.370560 3.216385 20 H 4.396277 2.478132 4.370523 3.555463 3.216723 21 H 3.892666 4.233020 2.273298 2.273189 1.097800 22 O 4.560846 4.458460 2.408166 3.345449 1.450302 23 O 3.933703 2.928741 3.345678 2.408087 1.450378 16 17 18 19 20 16 C 0.000000 17 C 1.447411 0.000000 18 H 3.064086 3.063838 0.000000 19 H 1.078337 2.279439 3.755225 0.000000 20 H 2.279761 1.078222 3.755815 2.786969 0.000000 21 H 3.000951 3.000863 1.860425 3.961274 3.961275 22 O 1.418551 2.319760 2.073730 2.057978 3.274872 23 O 2.319833 1.418320 2.073756 3.274404 2.058007 21 22 23 21 H 0.000000 22 O 2.082610 0.000000 23 O 2.082613 2.327949 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9096879 1.1066107 1.0304576 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.7740629094 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= -0.000059 0.000000 -0.000071 Rot= 1.000000 0.000000 0.000013 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.168036439327E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005319529 0.009787222 -0.006497053 2 6 0.005322043 -0.009769447 -0.006508925 3 6 -0.040934737 -0.008435056 -0.016433281 4 6 0.001357283 0.000233074 0.001910195 5 6 0.001359727 -0.000230568 0.001918095 6 6 -0.040906873 0.008424054 -0.016400481 7 1 0.001715622 -0.000598813 0.002015070 8 1 0.001713625 0.000599357 0.002016023 9 1 0.000152777 -0.000232277 -0.000089120 10 1 0.000441628 0.000224047 -0.000492417 11 1 0.000441436 -0.000222104 -0.000489922 12 1 0.000144264 0.000233216 -0.000093988 13 1 0.000169785 -0.000174567 0.000774138 14 1 0.000168764 0.000173843 0.000773913 15 6 0.002570696 0.000002744 -0.001518565 16 6 0.033076925 0.018695796 0.023676410 17 6 0.033059449 -0.018715407 0.023637550 18 1 0.000223282 0.000000542 -0.000186376 19 1 -0.003089185 -0.002136698 -0.002114904 20 1 -0.003095322 0.002136630 -0.002121545 21 1 0.000024973 -0.000000052 -0.000076571 22 8 0.000381322 -0.001222830 -0.001848121 23 8 0.000382989 0.001227293 -0.001850125 ------------------------------------------------------------------- Cartesian Forces: Max 0.040934737 RMS 0.011068553 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000037025 at pt 36 Maximum DWI gradient std dev = 0.021200260 at pt 28 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 0.77313 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052761 -0.681700 -0.694619 2 6 0 2.051926 0.683772 -0.693887 3 6 0 1.045363 1.341068 0.095435 4 6 0 0.724638 0.769903 1.457652 5 6 0 0.725191 -0.771942 1.456693 6 6 0 1.047449 -1.341162 0.094180 7 1 0 2.671984 -1.258219 -1.373886 8 1 0 2.670515 1.261849 -1.372364 9 1 0 0.955119 2.426022 0.026922 10 1 0 1.449411 1.144712 2.206082 11 1 0 1.449550 -1.147167 2.205331 12 1 0 0.957681 -2.425962 0.023836 13 1 0 -0.266195 1.156023 1.776021 14 1 0 -0.265659 -1.159171 1.773728 15 6 0 -2.337891 -0.000796 0.376014 16 6 0 -0.554481 0.731943 -0.936883 17 6 0 -0.554501 -0.730454 -0.938345 18 1 0 -3.379624 -0.000720 0.027836 19 1 0 -0.411118 1.385125 -1.785147 20 1 0 -0.409652 -1.382566 -1.787025 21 1 0 -2.198618 -0.001830 1.465057 22 8 0 -1.677483 1.163406 -0.180420 23 8 0 -1.676974 -1.163759 -0.182600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.365473 0.000000 3 C 2.393873 1.438137 0.000000 4 C 2.916047 2.529472 1.511531 0.000000 5 C 2.529571 2.916217 2.533840 1.541846 0.000000 6 C 1.437966 2.393821 2.682232 2.533744 1.511391 7 H 1.084996 2.149000 3.400162 3.990369 3.469675 8 H 2.149033 1.084969 2.191308 3.469501 3.990508 9 H 3.373926 2.181281 1.090853 2.200644 3.510568 10 H 3.480499 2.997550 2.157925 1.107215 2.181661 11 H 2.998371 3.481473 3.287300 2.181670 1.107226 12 H 2.181245 3.373862 3.768731 3.510512 2.200662 13 H 3.854717 3.420110 2.139812 1.110044 2.191316 14 H 3.419910 3.854446 3.284302 2.191328 1.110063 15 C 4.570307 4.569881 3.650442 3.338113 3.338413 16 C 2.975700 2.618153 1.999054 2.715029 3.102972 17 C 2.619083 2.975443 2.814156 3.102913 2.715795 18 H 5.522362 5.521879 4.624443 4.413977 4.414285 19 H 3.395838 2.783762 2.379048 3.490585 4.056312 20 H 2.783530 3.394711 3.616477 4.055572 3.490334 21 H 4.816705 4.816452 3.768640 3.023417 3.023541 22 O 4.193273 3.795021 2.742544 2.933991 3.492642 23 O 3.795453 4.192789 3.709795 3.492451 2.934484 6 7 8 9 10 6 C 0.000000 7 H 2.191167 0.000000 8 H 3.400112 2.520069 0.000000 9 H 3.768915 4.299247 2.501176 0.000000 10 H 3.286529 4.481622 3.782868 2.575813 0.000000 11 H 2.157841 3.783844 4.482635 4.213977 2.291879 12 H 1.090779 2.501217 4.299201 4.851986 4.213516 13 H 3.284841 4.937953 4.306715 2.482710 1.768724 14 H 2.139685 4.306626 4.937646 4.170759 2.904526 15 C 3.651922 5.453633 5.453001 4.105511 4.359472 16 C 2.815499 3.815992 3.297126 2.465302 3.750225 17 C 2.001329 3.298248 3.815544 3.629605 4.173648 18 H 4.626030 6.337830 6.337098 4.967803 5.419995 19 H 3.618277 4.081902 3.111599 2.496731 4.410133 20 H 2.379872 3.111692 4.080723 4.433773 5.078203 21 H 3.769624 5.775887 5.775491 4.231873 3.895098 22 O 3.711269 5.119228 4.509491 2.927077 3.933599 23 O 2.744186 4.510157 5.118571 4.456269 4.561701 11 12 13 14 15 11 H 0.000000 12 H 2.576077 0.000000 13 H 2.903924 4.171168 0.000000 14 H 1.768719 2.482628 2.315195 0.000000 15 C 4.359504 4.106854 2.755027 2.754920 0.000000 16 C 4.173812 3.630699 2.760942 3.317701 2.332628 17 C 3.751343 2.467232 3.318087 2.760900 2.332470 18 H 5.420032 4.969308 3.753351 3.753255 1.098378 19 H 5.079223 4.435134 3.571472 4.377236 3.209960 20 H 4.410323 2.497497 4.377249 3.570658 3.210316 21 H 3.894731 4.232701 2.274110 2.273993 1.097914 22 O 4.561676 4.457507 2.412353 3.347582 1.449525 23 O 3.934163 2.928681 3.347817 2.412271 1.449601 16 17 18 19 20 16 C 0.000000 17 C 1.462398 0.000000 18 H 3.073908 3.073652 0.000000 19 H 1.080163 2.283267 3.744263 0.000000 20 H 2.283607 1.080041 3.744857 2.767691 0.000000 21 H 3.001820 3.001725 1.860210 3.960130 3.960160 22 O 1.421102 2.328571 2.072642 2.056208 3.266580 23 O 2.328652 1.420862 2.072670 3.266092 2.056249 21 22 23 21 H 0.000000 22 O 2.082535 0.000000 23 O 2.082538 2.327166 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9131033 1.1097185 1.0328441 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.9338801246 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= -0.000025 0.000000 -0.000028 Rot= 1.000000 0.000000 0.000014 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.245364325453E-01 A.U. after 14 cycles NFock= 13 Conv=0.67D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005180421 0.009200802 -0.006853723 2 6 0.005177770 -0.009181028 -0.006865720 3 6 -0.047901394 -0.010553888 -0.020640841 4 6 0.001309092 0.000185996 0.001904684 5 6 0.001312196 -0.000182690 0.001916268 6 6 -0.047886247 0.010548683 -0.020610880 7 1 0.002055108 -0.000761859 0.002492886 8 1 0.002052229 0.000762487 0.002493790 9 1 0.000021742 -0.000317383 -0.000161597 10 1 0.000623449 0.000323601 -0.000769959 11 1 0.000623462 -0.000320966 -0.000766935 12 1 0.000011636 0.000318642 -0.000167312 13 1 0.000238125 -0.000219546 0.001039093 14 1 0.000236823 0.000218829 0.001039387 15 6 0.003354169 0.000002574 -0.001941601 16 6 0.039119966 0.020305366 0.028526426 17 6 0.039116510 -0.020337469 0.028491173 18 1 0.000284251 0.000000682 -0.000243919 19 1 -0.003278718 -0.002569626 -0.002154439 20 1 -0.003288031 0.002570905 -0.002162284 21 1 0.000032159 -0.000000130 -0.000099312 22 8 0.000802748 -0.001490182 -0.002231744 23 8 0.000802535 0.001496203 -0.002233444 ------------------------------------------------------------------- Cartesian Forces: Max 0.047901394 RMS 0.012967269 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000043464 at pt 35 Maximum DWI gradient std dev = 0.016986237 at pt 38 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25769 NET REACTION COORDINATE UP TO THIS POINT = 1.03081 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054436 -0.678707 -0.696930 2 6 0 2.053599 0.680785 -0.696202 3 6 0 1.028374 1.337247 0.087947 4 6 0 0.725043 0.769947 1.458242 5 6 0 0.725597 -0.771985 1.457288 6 6 0 1.030462 -1.337341 0.086701 7 1 0 2.680960 -1.261694 -1.363254 8 1 0 2.679477 1.265327 -1.361728 9 1 0 0.954751 2.424711 0.026069 10 1 0 1.452353 1.146225 2.202380 11 1 0 1.452493 -1.148668 2.201642 12 1 0 0.957270 -2.424644 0.022958 13 1 0 -0.265099 1.155101 1.780704 14 1 0 -0.264568 -1.158252 1.778414 15 6 0 -2.336643 -0.000795 0.375300 16 6 0 -0.540602 0.738826 -0.926581 17 6 0 -0.540621 -0.737350 -0.928053 18 1 0 -3.378339 -0.000718 0.026748 19 1 0 -0.423972 1.374861 -1.794384 20 1 0 -0.422547 -1.372296 -1.796298 21 1 0 -2.198466 -0.001831 1.464610 22 8 0 -1.677210 1.162999 -0.181020 23 8 0 -1.676701 -1.163351 -0.183200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.359493 0.000000 3 C 2.394348 1.448073 0.000000 4 C 2.917302 2.532714 1.513786 0.000000 5 C 2.532818 2.917473 2.532909 1.541933 0.000000 6 C 1.447894 2.394281 2.674589 2.532799 1.513631 7 H 1.084618 2.147503 3.404632 3.989238 3.466802 8 H 2.147534 1.084591 2.198379 3.466619 3.989378 9 H 3.370940 2.184128 1.091708 2.200483 3.509952 10 H 3.478344 2.996649 2.164965 1.106483 2.182399 11 H 2.997485 3.479328 3.290494 2.182409 1.106494 12 H 2.184104 3.370879 3.763124 3.509898 2.200513 13 H 3.857689 3.425843 2.138148 1.110273 2.190831 14 H 3.425649 3.857419 3.279770 2.190843 1.110293 15 C 4.570647 4.570218 3.632667 3.337773 3.338075 16 C 2.965866 2.605057 1.961903 2.700038 3.093322 17 C 2.605988 2.965609 2.792482 3.093260 2.700807 18 H 5.522537 5.522051 4.605759 4.413711 4.414022 19 H 3.400596 2.797517 2.377792 3.502246 4.062490 20 H 2.797341 3.399508 3.605160 4.061798 3.502061 21 H 4.818463 4.818208 3.755107 3.023671 3.023795 22 O 4.193235 3.796956 2.724498 2.934704 3.493093 23 O 3.797391 4.192749 3.693771 3.492900 2.935201 6 7 8 9 10 6 C 0.000000 7 H 2.198235 0.000000 8 H 3.404567 2.527022 0.000000 9 H 3.763302 4.301116 2.498966 0.000000 10 H 3.289710 4.474516 3.771324 2.572637 0.000000 11 H 2.164875 3.772318 4.475541 4.213063 2.294892 12 H 1.091626 2.499029 4.301074 4.849357 4.212611 13 H 3.280304 4.940105 4.307849 2.485696 1.768482 14 H 2.138006 4.307774 4.939801 4.170740 2.904854 15 C 3.634150 5.457910 5.457271 4.103452 4.360088 16 C 2.793824 3.817228 3.291728 2.446596 3.732056 17 C 1.964183 3.292859 3.816782 3.625619 4.161659 18 H 4.607351 6.343286 6.342545 4.965720 5.420741 19 H 3.606924 4.096084 3.135377 2.513386 4.421198 20 H 2.378685 3.135525 4.094931 4.431166 5.084056 21 H 3.756088 5.778656 5.778253 4.230872 3.897540 22 O 3.695249 5.125472 4.515005 2.926093 3.933833 23 O 2.726142 4.515685 5.124811 4.454494 4.562467 11 12 13 14 15 11 H 0.000000 12 H 2.572941 0.000000 13 H 2.904249 4.171144 0.000000 14 H 1.768477 2.485611 2.313355 0.000000 15 C 4.360125 4.104760 2.757273 2.757160 0.000000 16 C 4.161831 3.626677 2.752922 3.315433 2.338311 17 C 3.733185 2.448481 3.315818 2.752876 2.338149 18 H 5.420783 4.967186 3.755601 3.755501 1.098462 19 H 5.085031 4.432471 3.585357 4.382574 3.202854 20 H 4.421460 2.514164 4.382634 3.584598 3.203221 21 H 3.897173 4.231673 2.275152 2.275026 1.098038 22 O 4.562447 4.455701 2.417122 3.350096 1.448711 23 O 3.934405 2.927655 3.350337 2.417038 1.448787 16 17 18 19 20 16 C 0.000000 17 C 1.476177 0.000000 18 H 3.083587 3.083329 0.000000 19 H 1.082231 2.285951 3.733232 0.000000 20 H 2.286303 1.082103 3.733823 2.747158 0.000000 21 H 3.002478 3.002378 1.859986 3.957922 3.957978 22 O 1.423959 2.336926 2.071532 2.053882 3.257457 23 O 2.337009 1.423714 2.071561 3.256956 2.053935 21 22 23 21 H 0.000000 22 O 2.082458 0.000000 23 O 2.082461 2.326351 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9170152 1.1130785 1.0353688 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.1254047910 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000011 0.000000 0.000015 Rot= 1.000000 0.000000 0.000015 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.332050593806E-01 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004460585 0.007770072 -0.006627285 2 6 0.004452583 -0.007749641 -0.006638362 3 6 -0.051924816 -0.012131676 -0.023785022 4 6 0.001067874 0.000109859 0.001593307 5 6 0.001071459 -0.000105580 0.001607828 6 6 -0.051932391 0.012136004 -0.023765191 7 1 0.002243574 -0.000869875 0.002867855 8 1 0.002239940 0.000870479 0.002868500 9 1 -0.000183102 -0.000426389 -0.000256622 10 1 0.000808674 0.000414590 -0.001076312 11 1 0.000809074 -0.000411291 -0.001073104 12 1 -0.000194114 0.000427810 -0.000262728 13 1 0.000317877 -0.000240485 0.001273676 14 1 0.000316376 0.000239846 0.001274669 15 6 0.004043341 0.000002073 -0.002279628 16 6 0.042744577 0.020313277 0.031758067 17 6 0.042762389 -0.020359183 0.031733742 18 1 0.000340392 0.000000758 -0.000291264 19 1 -0.003125072 -0.002870554 -0.001897456 20 1 -0.003136949 0.002872971 -0.001905866 21 1 0.000042912 -0.000000136 -0.000118663 22 8 0.001388529 -0.001685824 -0.002499740 23 8 0.001386289 0.001692892 -0.002500401 ------------------------------------------------------------------- Cartesian Forces: Max 0.051932391 RMS 0.014088451 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033179 at pt 35 Maximum DWI gradient std dev = 0.012610130 at pt 29 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.28851 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055716 -0.676415 -0.698968 2 6 0 2.054876 0.678500 -0.698243 3 6 0 1.011418 1.333200 0.080012 4 6 0 0.725330 0.769964 1.458666 5 6 0 0.725885 -0.772000 1.457717 6 6 0 1.013499 -1.333292 0.078770 7 1 0 2.689921 -1.265308 -1.351982 8 1 0 2.688423 1.268943 -1.350454 9 1 0 0.953551 2.423031 0.024875 10 1 0 1.455829 1.147970 2.197726 11 1 0 1.455972 -1.150400 2.197000 12 1 0 0.956026 -2.422957 0.021739 13 1 0 -0.263766 1.154195 1.785961 14 1 0 -0.263241 -1.157348 1.783676 15 6 0 -2.335260 -0.000795 0.374531 16 6 0 -0.526639 0.745150 -0.916040 17 6 0 -0.526648 -0.743691 -0.917517 18 1 0 -3.376924 -0.000715 0.025560 19 1 0 -0.435086 1.364173 -1.801641 20 1 0 -0.433707 -1.361600 -1.803592 21 1 0 -2.198274 -0.001831 1.464122 22 8 0 -1.676799 1.162577 -0.181639 23 8 0 -1.676291 -1.162927 -0.183819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.354916 0.000000 3 C 2.394979 1.457092 0.000000 4 C 2.918446 2.535413 1.516499 0.000000 5 C 2.535523 2.918618 2.532087 1.541964 0.000000 6 C 1.456908 2.394895 2.666493 2.531963 1.516332 7 H 1.084176 2.146869 3.408845 3.987693 3.463409 8 H 2.146898 1.084151 2.205155 3.463217 3.987835 9 H 3.368276 2.186139 1.092758 2.200108 3.509001 10 H 3.475497 2.994311 2.171756 1.105770 2.183281 11 H 2.995160 3.476491 3.293559 2.183293 1.105781 12 H 2.186126 3.368217 3.757018 3.508949 2.200149 13 H 3.860829 3.431276 2.137380 1.110434 2.190292 14 H 3.431089 3.860560 3.275676 2.190304 1.110456 15 C 4.570506 4.570074 3.614766 3.337158 3.337462 16 C 2.955761 2.591543 1.924459 2.684636 3.083063 17 C 2.592468 2.955499 2.770232 3.082993 2.685400 18 H 5.522236 5.521746 4.586921 4.413188 4.413502 19 H 3.403525 2.808477 2.373595 3.511303 4.066264 20 H 2.808362 3.402477 3.591420 4.065619 3.511184 21 H 4.819798 4.819539 3.741683 3.023765 3.023890 22 O 4.192993 3.798237 2.706304 2.935127 3.493275 23 O 3.798677 4.192505 3.677504 3.493080 2.935628 6 7 8 9 10 6 C 0.000000 7 H 2.205009 0.000000 8 H 3.408765 2.534252 0.000000 9 H 3.757187 4.302855 2.496644 0.000000 10 H 3.292763 4.466242 3.758125 2.568919 0.000000 11 H 2.171665 3.759136 4.467279 4.211883 2.298370 12 H 1.092670 2.496729 4.302818 4.845990 4.211442 13 H 3.276201 4.942160 4.308791 2.488619 1.768218 14 H 2.137223 4.308732 4.941859 4.170500 2.905362 15 C 3.616242 5.461894 5.461245 4.100422 4.360740 16 C 2.771568 3.818147 3.286289 2.427255 3.713217 17 C 1.926725 3.287424 3.817697 3.620389 4.148896 18 H 4.588508 6.348499 6.347747 4.962616 5.421558 19 H 3.593141 4.108775 3.157364 2.526985 4.429135 20 H 2.374551 3.157574 4.107649 4.426195 5.087124 21 H 3.742656 5.781113 5.780702 4.229112 3.900345 22 O 3.678978 5.131527 4.520244 2.924061 3.933822 23 O 2.707941 4.520939 5.130863 4.451822 4.563133 11 12 13 14 15 11 H 0.000000 12 H 2.569262 0.000000 13 H 2.904756 4.170898 0.000000 14 H 1.768213 2.488533 2.311544 0.000000 15 C 4.360782 4.101694 2.759931 2.759813 0.000000 16 C 4.149080 3.621412 2.745401 3.313207 2.343739 17 C 3.714351 2.429086 3.313588 2.745348 2.343578 18 H 5.421606 4.964044 3.758269 3.758164 1.098566 19 H 5.088055 4.427444 3.597822 4.386581 3.195234 20 H 4.429472 2.527780 4.386683 3.597119 3.195608 21 H 3.899979 4.229885 2.276467 2.276332 1.098169 22 O 4.563117 4.452998 2.422433 3.353008 1.447871 23 O 3.934403 2.925581 3.353255 2.422350 1.447946 16 17 18 19 20 16 C 0.000000 17 C 1.488841 0.000000 18 H 3.093065 3.092812 0.000000 19 H 1.084371 2.287607 3.722364 0.000000 20 H 2.287964 1.084241 3.722947 2.725773 0.000000 21 H 3.002918 3.002815 1.859752 3.954745 3.954823 22 O 1.427045 2.344829 2.070412 2.051072 3.247688 23 O 2.344910 1.426798 2.070443 3.247179 2.051133 21 22 23 21 H 0.000000 22 O 2.082382 0.000000 23 O 2.082384 2.325506 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9214127 1.1166892 1.0380274 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.3489874107 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000051 0.000000 0.000057 Rot= 1.000000 0.000000 0.000017 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.423906915107E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003432639 0.006200277 -0.006072511 2 6 0.003420653 -0.006180044 -0.006082517 3 6 -0.053870981 -0.013231792 -0.025972134 4 6 0.000731598 0.000028617 0.001079519 5 6 0.000735193 -0.000023179 0.001095783 6 6 -0.053908740 0.013248388 -0.025968429 7 1 0.002325930 -0.000939990 0.003158504 8 1 0.002321731 0.000940490 0.003158725 9 1 -0.000424176 -0.000529040 -0.000361344 10 1 0.000986255 0.000488184 -0.001385292 11 1 0.000987219 -0.000484330 -0.001382287 12 1 -0.000435717 0.000530749 -0.000367614 13 1 0.000402593 -0.000238989 0.001472811 14 1 0.000401005 0.000238488 0.001474658 15 6 0.004644410 0.000001398 -0.002539473 16 6 0.044566057 0.019361707 0.033783305 17 6 0.044609564 -0.019422478 0.033774724 18 1 0.000391396 0.000000759 -0.000330203 19 1 -0.002760133 -0.003033077 -0.001519182 20 1 -0.002773480 0.003036445 -0.001526967 21 1 0.000057382 -0.000000086 -0.000134997 22 8 0.002081643 -0.001818402 -0.002677929 23 8 0.002077957 0.001825906 -0.002677150 ------------------------------------------------------------------- Cartesian Forces: Max 0.053908740 RMS 0.014663636 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000023793 at pt 35 Maximum DWI gradient std dev = 0.009112208 at pt 29 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25770 NET REACTION COORDINATE UP TO THIS POINT = 1.54621 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056615 -0.674666 -0.700750 2 6 0 2.055771 0.676757 -0.700028 3 6 0 0.994515 1.328973 0.071716 4 6 0 0.725499 0.769956 1.458900 5 6 0 0.726055 -0.771990 1.457956 6 6 0 0.996578 -1.329057 0.070472 7 1 0 2.698814 -1.269036 -1.340045 8 1 0 2.697299 1.272673 -1.338517 9 1 0 0.951477 2.421011 0.023319 10 1 0 1.459862 1.149911 2.192083 11 1 0 1.460010 -1.152325 2.191366 12 1 0 0.953908 -2.420930 0.020160 13 1 0 -0.262162 1.153355 1.791762 14 1 0 -0.261643 -1.156509 1.789486 15 6 0 -2.333735 -0.000794 0.373710 16 6 0 -0.512662 0.750943 -0.905290 17 6 0 -0.512654 -0.749505 -0.906766 18 1 0 -3.375367 -0.000712 0.024271 19 1 0 -0.444371 1.353222 -1.807056 20 1 0 -0.443040 -1.350639 -1.809039 21 1 0 -2.198027 -0.001831 1.463594 22 8 0 -1.676229 1.162143 -0.182276 23 8 0 -1.675722 -1.162491 -0.184456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.351423 0.000000 3 C 2.395690 1.465347 0.000000 4 C 2.919399 2.537574 1.519588 0.000000 5 C 2.537690 2.919573 2.531358 1.541946 0.000000 6 C 1.465159 2.395590 2.658031 2.531219 1.519413 7 H 1.083695 2.146914 3.412823 3.985669 3.459428 8 H 2.146940 1.083671 2.211652 3.459229 3.985814 9 H 3.365832 2.187492 1.093957 2.199532 3.507742 10 H 3.471840 2.990533 2.178202 1.105085 2.184288 11 H 2.991393 3.472842 3.296429 2.184302 1.105095 12 H 2.187490 3.365775 3.750477 3.507691 2.199586 13 H 3.864065 3.436419 2.137436 1.110525 2.189738 14 H 3.436243 3.863800 3.272046 2.189749 1.110547 15 C 4.569873 4.569437 3.596766 3.336256 3.336562 16 C 2.945400 2.577690 1.886860 2.668857 3.072242 17 C 2.578602 2.945126 2.747554 3.072159 2.669610 18 H 5.521440 5.520945 4.567952 4.412391 4.412707 19 H 3.404582 2.816705 2.366594 3.517850 4.067767 20 H 2.816651 3.403571 3.575489 4.067164 3.517793 21 H 4.820692 4.820430 3.728362 3.023686 3.023811 22 O 4.192470 3.798880 2.687976 2.935228 3.493164 23 O 3.799325 4.191979 3.661035 3.492968 2.935735 6 7 8 9 10 6 C 0.000000 7 H 2.211508 0.000000 8 H 3.412727 2.541710 0.000000 9 H 3.750636 4.304463 2.494228 0.000000 10 H 3.295625 4.456707 3.743188 2.564700 0.000000 11 H 2.178117 3.744212 4.457755 4.210435 2.302235 12 H 1.093864 2.494337 4.304430 4.841943 4.210005 13 H 3.272558 4.944044 4.309442 2.491437 1.767947 14 H 2.137265 4.309400 4.943750 4.170091 2.906069 15 C 3.598225 5.465523 5.464864 4.096405 4.361419 16 C 2.748876 3.818757 3.280814 2.407311 3.693744 17 C 1.889089 3.281945 3.818299 3.613988 4.135391 18 H 4.569524 6.353399 6.352635 4.958460 5.422433 19 H 3.577160 4.119945 3.177437 2.537487 4.434022 20 H 2.367600 3.177713 4.118845 4.418999 5.087510 21 H 3.729319 5.783187 5.782768 4.226574 3.903506 22 O 3.662493 5.137320 4.525136 2.920934 3.933547 23 O 2.689595 4.525848 5.136652 4.448239 4.563663 11 12 13 14 15 11 H 0.000000 12 H 2.565080 0.000000 13 H 2.905464 4.170481 0.000000 14 H 1.767941 2.491352 2.309865 0.000000 15 C 4.361467 4.097640 2.763032 2.762908 0.000000 16 C 4.135594 3.614977 2.738388 3.311072 2.348884 17 C 3.694874 2.409078 3.311446 2.738327 2.348728 18 H 5.422489 4.959849 3.761375 3.761267 1.098684 19 H 5.088400 4.420196 3.608966 4.389448 3.187287 20 H 4.434430 2.538298 4.389586 3.608319 3.187663 21 H 3.903143 4.227320 2.278096 2.277953 1.098300 22 O 4.563653 4.449383 2.428268 3.356344 1.447017 23 O 3.934138 2.922412 3.356595 2.428188 1.447090 16 17 18 19 20 16 C 0.000000 17 C 1.500448 0.000000 18 H 3.102281 3.102040 0.000000 19 H 1.086549 2.288372 3.711824 0.000000 20 H 2.288723 1.086417 3.712394 2.703862 0.000000 21 H 3.003120 3.003016 1.859511 3.950776 3.950871 22 O 1.430287 2.352273 2.069291 2.047900 3.237465 23 O 2.352347 1.430041 2.069322 3.236954 2.047968 21 22 23 21 H 0.000000 22 O 2.082305 0.000000 23 O 2.082307 2.324635 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9262934 1.1205505 1.0408224 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.6046640820 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000093 0.000000 0.000094 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517980836077E-01 A.U. after 13 cycles NFock= 12 Conv=0.47D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002287525 0.004785838 -0.005359684 2 6 0.002273651 -0.004766228 -0.005368743 3 6 -0.054287199 -0.013871696 -0.027266282 4 6 0.000368105 -0.000045820 0.000443963 5 6 0.000371102 0.000052569 0.000460475 6 6 -0.054360876 0.013902687 -0.027283478 7 1 0.002327528 -0.000977466 0.003382102 8 1 0.002323000 0.000977770 0.003381768 9 1 -0.000671846 -0.000610882 -0.000465857 10 1 0.001147854 0.000539899 -0.001678055 11 1 0.001149513 -0.000535649 -0.001675687 12 1 -0.000683725 0.000613067 -0.000472200 13 1 0.000488339 -0.000218012 0.001631392 14 1 0.000486794 0.000217699 0.001634221 15 6 0.005161067 0.000000622 -0.002727525 16 6 0.044972480 0.017888868 0.034821278 17 6 0.045044414 -0.017964901 0.034832215 18 1 0.000437293 0.000000675 -0.000362194 19 1 -0.002281403 -0.003083786 -0.001103811 20 1 -0.002295022 0.003087517 -0.001110195 21 1 0.000074914 0.000000007 -0.000148342 22 8 0.002835355 -0.001896275 -0.002783917 23 8 0.002831138 0.001903496 -0.002781445 ------------------------------------------------------------------- Cartesian Forces: Max 0.054360876 RMS 0.014826383 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000018008 at pt 35 Maximum DWI gradient std dev = 0.006694555 at pt 29 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 1.80392 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057149 -0.673327 -0.702293 2 6 0 2.056300 0.675425 -0.701574 3 6 0 0.977673 1.324612 0.063138 4 6 0 0.725556 0.769926 1.458925 5 6 0 0.726113 -0.771958 1.457985 6 6 0 0.979708 -1.324684 0.061885 7 1 0 2.707601 -1.272861 -1.327403 8 1 0 2.706068 1.276499 -1.325877 9 1 0 0.948515 2.418702 0.021391 10 1 0 1.464467 1.152004 2.185422 11 1 0 1.464623 -1.154402 2.184713 12 1 0 0.950901 -2.418612 0.018208 13 1 0 -0.260256 1.152625 1.798079 14 1 0 -0.259743 -1.155780 1.795816 15 6 0 -2.332061 -0.000794 0.372841 16 6 0 -0.498736 0.756240 -0.894359 17 6 0 -0.498700 -0.754828 -0.895829 18 1 0 -3.373652 -0.000710 0.022874 19 1 0 -0.451809 1.342136 -1.810802 20 1 0 -0.450526 -1.339541 -1.812808 21 1 0 -2.197710 -0.001831 1.463023 22 8 0 -1.675479 1.161696 -0.182931 23 8 0 -1.674973 -1.162043 -0.185109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348753 0.000000 3 C 2.396437 1.472978 0.000000 4 C 2.920100 2.539206 1.522977 0.000000 5 C 2.539328 2.920276 2.530709 1.541885 0.000000 6 C 1.472790 2.396321 2.649297 2.530554 1.522798 7 H 1.083185 2.147480 3.416594 3.983102 3.454791 8 H 2.147504 1.083163 2.217888 3.454586 3.983251 9 H 3.363545 2.188352 1.095275 2.198790 3.506220 10 H 3.467277 2.985321 2.184228 1.104433 2.185398 11 H 2.986189 3.468285 3.299047 2.185413 1.104443 12 H 2.188361 3.363489 3.743589 3.506169 2.198854 13 H 3.867341 3.441282 2.138240 1.110545 2.189203 14 H 3.441118 3.867082 3.268901 2.189214 1.110568 15 C 4.568739 4.568299 3.578681 3.335058 3.335366 16 C 2.934808 2.563573 1.849225 2.652739 3.060910 17 C 2.564462 2.934516 2.724585 3.060808 2.653470 18 H 5.520134 5.519635 4.548860 4.411307 4.411626 19 H 3.403785 2.822322 2.356984 3.522034 4.067169 20 H 2.822325 3.402809 3.557617 4.066603 3.522034 21 H 4.821133 4.820867 3.715129 3.023427 3.023551 22 O 4.191606 3.798899 2.669515 2.934986 3.492746 23 O 3.799350 4.191113 3.644395 3.492548 2.935497 6 7 8 9 10 6 C 0.000000 7 H 2.217751 0.000000 8 H 3.416482 2.549360 0.000000 9 H 3.743735 4.305957 2.491737 0.000000 10 H 3.298240 4.445817 3.726432 2.560032 0.000000 11 H 2.184156 3.727463 4.446876 4.208730 2.306407 12 H 1.095178 2.491868 4.305928 4.837316 4.208309 13 H 3.269395 4.945684 4.309701 2.494133 1.767684 14 H 2.138056 4.309679 4.945400 4.169580 2.906986 15 C 3.580111 5.468745 5.468077 4.091413 4.362113 16 C 2.725884 3.819080 3.275309 2.386821 3.673670 17 C 1.851390 3.276428 3.818608 3.606524 4.121183 18 H 4.550404 6.357928 6.357152 4.953250 5.423354 19 H 3.559231 4.129618 3.195567 2.544962 4.435997 20 H 2.358021 3.195908 4.128541 4.409761 5.085356 21 H 3.716061 5.784813 5.784386 4.223271 3.907012 22 O 3.645825 5.142789 4.529621 2.916703 3.932996 23 O 2.671103 4.530350 5.142116 4.443768 4.564025 11 12 13 14 15 11 H 0.000000 12 H 2.560445 0.000000 13 H 2.906384 4.169961 0.000000 14 H 1.767677 2.494051 2.308407 0.000000 15 C 4.362167 4.092609 2.766596 2.766469 0.000000 16 C 4.121410 3.607480 2.731889 3.309075 2.353716 17 C 3.674784 2.388511 3.309437 2.731815 2.353573 18 H 5.423418 4.954597 3.764939 3.764829 1.098812 19 H 5.086212 4.410906 3.618926 4.391374 3.179168 20 H 4.436468 2.545783 4.391538 3.618333 3.179541 21 H 3.906653 4.223988 2.280078 2.279927 1.098429 22 O 4.564021 4.444878 2.434612 3.360125 1.446156 23 O 3.933596 2.918137 3.360379 2.434539 1.446227 16 17 18 19 20 16 C 0.000000 17 C 1.511068 0.000000 18 H 3.111178 3.110957 0.000000 19 H 1.088734 2.288368 3.701725 0.000000 20 H 2.288705 1.088605 3.702278 2.681678 0.000000 21 H 3.003071 3.002969 1.859266 3.946181 3.946288 22 O 1.433615 2.359258 2.068171 2.044479 3.226949 23 O 2.359318 1.433376 2.068202 3.226441 2.044549 21 22 23 21 H 0.000000 22 O 2.082230 0.000000 23 O 2.082231 2.323740 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9316407 1.1246615 1.0437540 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 384.8919942944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000135 0.000000 0.000127 Rot= 1.000000 0.000000 0.000020 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.611974742823E-01 A.U. after 13 cycles NFock= 12 Conv=0.30D-08 -V/T= 0.9984 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001126994 0.003617579 -0.004576687 2 6 0.001113642 -0.003598760 -0.004584897 3 6 -0.053457904 -0.014058738 -0.027710816 4 6 0.000020396 -0.000107560 -0.000250594 5 6 0.000022082 0.000115773 -0.000235461 6 6 -0.053571710 0.014105758 -0.027752545 7 1 0.002266832 -0.000987856 0.003547331 8 1 0.002262264 0.000987857 0.003546332 9 1 -0.000904924 -0.000665161 -0.000562470 10 1 0.001287538 0.000568049 -0.001941725 11 1 0.001290000 -0.000563597 -0.001940458 12 1 -0.000917091 0.000668036 -0.000568878 13 1 0.000572252 -0.000181648 0.001747339 14 1 0.000570878 0.000181556 0.001751239 15 6 0.005595778 -0.000000268 -0.002850558 16 6 0.044182488 0.016129002 0.034984513 17 6 0.044284318 -0.016220307 0.035017644 18 1 0.000478031 0.000000508 -0.000388208 19 1 -0.001759100 -0.003045384 -0.000707485 20 1 -0.001771878 0.003048887 -0.000711741 21 1 0.000094807 0.000000135 -0.000158863 22 8 0.003609009 -0.001924510 -0.002828700 23 8 0.003605298 0.001930649 -0.002824314 ------------------------------------------------------------------- Cartesian Forces: Max 0.053571710 RMS 0.014642417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014886 at pt 35 Maximum DWI gradient std dev = 0.005125545 at pt 29 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 2.06163 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057325 -0.672299 -0.703612 2 6 0 2.056473 0.674402 -0.702895 3 6 0 0.960899 1.320163 0.054351 4 6 0 0.725510 0.769879 1.458725 5 6 0 0.726068 -0.771908 1.457790 6 6 0 0.962891 -1.320218 0.053081 7 1 0 2.716272 -1.276778 -1.313973 8 1 0 2.714722 1.280416 -1.312452 9 1 0 0.944663 2.416161 0.019081 10 1 0 1.469673 1.154213 2.177705 11 1 0 1.469839 -1.156594 2.176998 12 1 0 0.947002 -2.416058 0.015873 13 1 0 -0.258012 1.152043 1.804902 14 1 0 -0.257504 -1.155198 1.802656 15 6 0 -2.330226 -0.000795 0.371924 16 6 0 -0.484919 0.761074 -0.883275 17 6 0 -0.484846 -0.759694 -0.884731 18 1 0 -3.371757 -0.000708 0.021357 19 1 0 -0.457456 1.330979 -1.813091 20 1 0 -0.456218 -1.328375 -1.815113 21 1 0 -2.197307 -0.001830 1.462406 22 8 0 -1.674530 1.161240 -0.183603 23 8 0 -1.674025 -1.161585 -0.185780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346701 0.000000 3 C 2.397199 1.480105 0.000000 4 C 2.920498 2.540311 1.526593 0.000000 5 C 2.540438 2.920676 2.530128 1.541787 0.000000 6 C 1.479922 2.397067 2.640383 2.529959 1.526413 7 H 1.082658 2.148455 3.420197 3.979924 3.449417 8 H 2.148476 1.082637 2.223875 3.449207 3.980078 9 H 3.361381 2.188857 1.096685 2.197918 3.504490 10 H 3.461715 2.978660 2.189754 1.103822 2.186588 11 H 2.979529 3.462726 3.301360 2.186605 1.103830 12 H 2.188875 3.361324 3.736445 3.504436 2.197992 13 H 3.870614 3.445871 2.139729 1.110497 2.188718 14 H 3.445722 3.870363 3.266266 2.188728 1.110521 15 C 4.567088 4.566645 3.560518 3.333556 3.333864 16 C 2.924011 2.549259 1.811661 2.636320 3.049116 17 C 2.550113 2.923696 2.701455 3.048990 2.637018 18 H 5.518291 5.517788 4.529647 4.409924 4.410244 19 H 3.401204 2.825503 2.345035 3.524064 4.064668 20 H 2.825557 3.400259 3.538061 4.064132 3.524110 21 H 4.821104 4.820835 3.701966 3.022980 3.023104 22 O 4.190348 3.798297 2.650918 2.934382 3.492005 23 O 3.798753 4.189853 3.627612 3.491808 2.934896 6 7 8 9 10 6 C 0.000000 7 H 2.223751 0.000000 8 H 3.420071 2.557195 0.000000 9 H 3.736578 4.307369 2.489177 0.000000 10 H 3.300555 4.433458 3.707731 2.554957 0.000000 11 H 2.189702 3.708762 4.434525 4.206779 2.310807 12 H 1.096587 2.489330 4.307343 4.832220 4.206369 13 H 3.266735 4.947012 4.309469 2.496713 1.767451 14 H 2.139535 4.309467 4.946740 4.169046 2.908123 15 C 3.561904 5.471519 5.470842 4.085470 4.362811 16 C 2.702720 3.819158 3.269802 2.365853 3.653025 17 C 1.813732 3.270899 3.818668 3.598113 4.106300 18 H 4.531146 6.362040 6.361253 4.946993 5.424308 19 H 3.539609 4.137882 3.211839 2.549591 4.435260 20 H 2.346079 3.212241 4.136825 4.398669 5.080837 21 H 3.702863 5.785933 5.785500 4.219222 3.910860 22 O 3.629001 5.147894 4.533656 2.911371 3.932154 23 O 2.652460 4.534401 5.147218 4.438441 4.564189 11 12 13 14 15 11 H 0.000000 12 H 2.555400 0.000000 13 H 2.907530 4.169416 0.000000 14 H 1.767442 2.496637 2.307242 0.000000 15 C 4.362873 4.086623 2.770655 2.770526 0.000000 16 C 4.106557 3.599032 2.725920 3.307271 2.358204 17 C 3.654109 2.367450 3.307615 2.725831 2.358078 18 H 5.424381 4.948294 3.768988 3.768878 1.098946 19 H 5.081663 4.399761 3.627902 4.392572 3.170990 20 H 4.435782 2.550410 4.392752 3.627359 3.171357 21 H 3.910509 4.219909 2.282453 2.282293 1.098553 22 O 4.564192 4.439514 2.441467 3.364383 1.445293 23 O 3.932764 2.912756 3.364638 2.441403 1.445361 16 17 18 19 20 16 C 0.000000 17 C 1.520769 0.000000 18 H 3.119696 3.119504 0.000000 19 H 1.090919 2.287688 3.692119 0.000000 20 H 2.288000 1.090793 3.692654 2.659355 0.000000 21 H 3.002751 3.002653 1.859020 3.941109 3.941223 22 O 1.436958 2.365780 2.067053 2.040910 3.216255 23 O 2.365818 1.436730 2.067084 3.215752 2.040980 21 22 23 21 H 0.000000 22 O 2.082155 0.000000 23 O 2.082156 2.322826 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9374321 1.1290238 1.0468227 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.2104064315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000178 0.000000 0.000155 Rot= 1.000000 0.000000 0.000021 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.703880778789E-01 A.U. after 13 cycles NFock= 12 Conv=0.28D-08 -V/T= 0.9981 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009149 0.002695443 -0.003766628 2 6 -0.000001119 -0.002677431 -0.003773967 3 6 -0.051507071 -0.013789121 -0.027326136 4 6 -0.000282017 -0.000153733 -0.000953303 5 6 -0.000282427 0.000163556 -0.000941220 6 6 -0.051663328 0.013853205 -0.027394618 7 1 0.002155169 -0.000973886 0.003657373 8 1 0.002150902 0.000973462 0.003655626 9 1 -0.001108354 -0.000686387 -0.000644906 10 1 0.001400560 0.000571878 -0.002165993 11 1 0.001403895 -0.000567436 -0.002166312 12 1 -0.001120827 0.000690141 -0.000651417 13 1 0.000652063 -0.000133956 0.001819390 14 1 0.000650995 0.000134107 0.001824405 15 6 0.005947775 -0.000001316 -0.002913914 16 6 0.042301390 0.014196662 0.034305897 17 6 0.042433078 -0.014302546 0.034362882 18 1 0.000513109 0.000000258 -0.000408575 19 1 -0.001242515 -0.002937758 -0.000360854 20 1 -0.001253534 0.002940383 -0.000362553 21 1 0.000116405 0.000000289 -0.000166630 22 8 0.004364436 -0.001904769 -0.002817540 23 8 0.004362265 0.001908954 -0.002811007 ------------------------------------------------------------------- Cartesian Forces: Max 0.051663328 RMS 0.014136916 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013467 at pt 47 Maximum DWI gradient std dev = 0.004243902 at pt 29 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.31935 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057143 -0.671500 -0.704713 2 6 0 2.056289 0.673610 -0.703999 3 6 0 0.944195 1.315679 0.045424 4 6 0 0.725372 0.769817 1.458285 5 6 0 0.725929 -0.771842 1.457354 6 6 0 0.946128 -1.315710 0.044127 7 1 0 2.724835 -1.280797 -1.299634 8 1 0 2.723269 1.284432 -1.298120 9 1 0 0.939913 2.413450 0.016379 10 1 0 1.475526 1.156498 2.168866 11 1 0 1.475708 -1.158863 2.168154 12 1 0 0.942201 -2.413332 0.013144 13 1 0 -0.255379 1.151644 1.812243 14 1 0 -0.254875 -1.154798 1.810019 15 6 0 -2.328205 -0.000795 0.370954 16 6 0 -0.471271 0.765472 -0.872063 17 6 0 -0.471150 -0.764128 -0.873495 18 1 0 -3.369649 -0.000708 0.019702 19 1 0 -0.461407 1.319765 -1.814140 20 1 0 -0.460207 -1.317156 -1.816167 21 1 0 -2.196796 -0.001829 1.461736 22 8 0 -1.673356 1.160775 -0.184296 23 8 0 -1.672851 -1.161120 -0.186471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.345111 0.000000 3 C 2.397966 1.486822 0.000000 4 C 2.920543 2.540879 1.530368 0.000000 5 C 2.541011 2.920725 2.529610 1.541659 0.000000 6 C 1.486648 2.397820 2.631390 2.529426 1.530193 7 H 1.082121 2.149754 3.423675 3.976052 3.443203 8 H 2.149773 1.082103 2.229616 3.442991 3.976212 9 H 3.359330 2.189129 1.098164 2.196965 3.502611 10 H 3.455042 2.970492 2.194688 1.103258 2.187839 11 H 2.971356 3.456051 3.303308 2.187858 1.103264 12 H 2.189153 3.359270 3.729151 3.502553 2.197044 13 H 3.873846 3.450188 2.141854 1.110383 2.188312 14 H 3.450056 3.873608 3.264173 2.188320 1.110407 15 C 4.564886 4.564442 3.542270 3.331736 3.332043 16 C 2.913035 2.534806 1.774276 2.619637 3.036907 17 C 2.535613 2.912690 2.678285 3.036750 2.620289 18 H 5.515870 5.515365 4.510299 4.408223 4.408543 19 H 3.396920 2.826433 2.331033 3.524153 4.060450 20 H 2.826527 3.396000 3.517057 4.059937 3.524233 21 H 4.820577 4.820306 3.688847 3.022336 3.022459 22 O 4.188638 3.797060 2.632174 2.933397 3.490929 23 O 3.797520 4.188143 3.610712 3.490732 2.933912 6 7 8 9 10 6 C 0.000000 7 H 2.229509 0.000000 8 H 3.423535 2.565230 0.000000 9 H 3.729268 4.308747 2.486553 0.000000 10 H 3.302513 4.419466 3.686899 2.549512 0.000000 11 H 2.194663 3.687918 4.420537 4.204596 2.315361 12 H 1.098066 2.486726 4.308720 4.826783 4.204195 13 H 3.264611 4.947952 4.308635 2.499201 1.767268 14 H 2.141653 4.308654 4.947698 4.168580 2.909493 15 C 3.543596 5.473800 5.473116 4.078590 4.363506 16 C 2.679504 3.819048 3.264342 2.344483 3.631827 17 C 1.776218 3.265404 3.818536 3.588869 4.090759 18 H 4.511736 6.365691 6.364895 4.939686 5.425288 19 H 3.518528 4.144850 3.226404 2.551596 4.432009 20 H 2.332053 3.226860 4.143809 4.385884 5.074102 21 H 3.689698 5.786483 5.786044 4.214448 3.915061 22 O 3.612042 5.152605 4.537202 2.904933 3.931010 23 O 2.633652 4.537962 5.151927 4.432294 4.564125 11 12 13 14 15 11 H 0.000000 12 H 2.549978 0.000000 13 H 2.908913 4.168933 0.000000 14 H 1.767256 2.499131 2.306443 0.000000 15 C 4.363576 4.079695 2.775254 2.775126 0.000000 16 C 4.091052 3.589747 2.720522 3.305726 2.362300 17 C 3.632864 2.345967 3.306044 2.720413 2.362199 18 H 5.425371 4.940936 3.773566 3.773457 1.099084 19 H 5.074906 4.386923 3.636120 4.393250 3.162823 20 H 4.432565 2.552396 4.393437 3.635622 3.163182 21 H 3.914721 4.215100 2.285269 2.285103 1.098669 22 O 4.564136 4.433323 2.448859 3.369163 1.444429 23 O 3.931626 2.906265 3.369415 2.448810 1.444495 16 17 18 19 20 16 C 0.000000 17 C 1.529600 0.000000 18 H 3.127759 3.127605 0.000000 19 H 1.093091 2.286377 3.683001 0.000000 20 H 2.286655 1.092973 3.683518 2.636922 0.000000 21 H 3.002133 3.002042 1.858776 3.935676 3.935794 22 O 1.440241 2.371823 2.065931 2.037275 3.205444 23 O 2.371831 1.440031 2.065960 3.204948 2.037341 21 22 23 21 H 0.000000 22 O 2.082080 0.000000 23 O 2.082081 2.321896 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9436451 1.1336454 1.0500322 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.5596439730 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000222 0.000000 0.000179 Rot= 1.000000 0.000000 0.000023 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.791765974064E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9979 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001030729 0.001978954 -0.002947076 2 6 -0.001035320 -0.001961669 -0.002953338 3 6 -0.048457470 -0.013048138 -0.026111311 4 6 -0.000516535 -0.000182260 -0.001621140 5 6 -0.000519854 0.000193852 -0.001613724 6 6 -0.048655750 0.013129378 -0.026206819 7 1 0.001999736 -0.000936508 0.003710756 8 1 0.001996173 0.000935522 0.003708208 9 1 -0.001270707 -0.000670840 -0.000707673 10 1 0.001482530 0.000550879 -0.002341285 11 1 0.001486762 -0.000546673 -0.002343687 12 1 -0.001283528 0.000675606 -0.000714336 13 1 0.000725806 -0.000078851 0.001846487 14 1 0.000725180 0.000079252 0.001852605 15 6 0.006211275 -0.000002596 -0.002920431 16 6 0.039359444 0.012135931 0.032768601 17 6 0.039518673 -0.012254709 0.032849445 18 1 0.000541586 -0.000000073 -0.000423020 19 1 -0.000766796 -0.002774385 -0.000084229 20 1 -0.000775391 0.002775557 -0.000083137 21 1 0.000139170 0.000000465 -0.000171600 22 8 0.005062715 -0.001835736 -0.002751121 23 8 0.005063031 0.001837038 -0.002742173 ------------------------------------------------------------------- Cartesian Forces: Max 0.048655750 RMS 0.013310541 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013141 at pt 47 Maximum DWI gradient std dev = 0.003975020 at pt 39 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.57707 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.056588 -0.670876 -0.705595 2 6 0 2.055733 0.672992 -0.704883 3 6 0 0.927563 1.311219 0.036423 4 6 0 0.725154 0.769742 1.457584 5 6 0 0.725709 -0.771762 1.456654 6 6 0 0.929418 -1.311217 0.035087 7 1 0 2.733331 -1.284939 -1.284187 8 1 0 2.731750 1.288569 -1.282684 9 1 0 0.934234 2.410643 0.013265 10 1 0 1.482116 1.158823 2.158787 11 1 0 1.482319 -1.161171 2.158060 12 1 0 0.936466 -2.410503 0.010001 13 1 0 -0.252282 1.151465 1.820155 14 1 0 -0.251780 -1.154617 1.817960 15 6 0 -2.325961 -0.000796 0.369922 16 6 0 -0.457864 0.769442 -0.860750 17 6 0 -0.457681 -0.768142 -0.862148 18 1 0 -3.367283 -0.000709 0.017877 19 1 0 -0.463783 1.308441 -1.814172 20 1 0 -0.462613 -1.305833 -1.816191 21 1 0 -2.196149 -0.001826 1.461002 22 8 0 -1.671921 1.160303 -0.185013 23 8 0 -1.671415 -1.160648 -0.187186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343868 0.000000 3 C 2.398747 1.493196 0.000000 4 C 2.920178 2.540879 1.534231 0.000000 5 C 2.541012 2.920363 2.529152 1.541505 0.000000 6 C 1.493037 2.398588 2.622437 2.528955 1.534067 7 H 1.081583 2.151331 3.427075 3.971372 3.436002 8 H 2.151348 1.081567 2.235094 3.435794 3.971541 9 H 3.357409 2.189275 1.099688 2.195980 3.500651 10 H 3.447100 2.960687 2.198904 1.102752 2.189133 11 H 2.961536 3.448100 3.304815 2.189152 1.102755 12 H 2.189304 3.357343 3.721826 3.500587 2.196064 13 H 3.877012 3.454227 2.144587 1.110203 2.188013 14 H 3.454113 3.876791 3.262678 2.188019 1.110227 15 C 4.562070 4.561627 3.523922 3.329570 3.329874 16 C 2.901906 2.520271 1.737196 2.602730 3.024320 17 C 2.521016 2.901526 2.655198 3.024127 2.603319 18 H 5.512796 5.512292 4.490791 4.406177 4.406494 19 H 3.391004 2.825293 2.315287 3.522521 4.054681 20 H 2.825414 3.390106 3.494814 4.054184 3.522621 21 H 4.819496 4.819226 3.675743 3.021480 3.021601 22 O 4.186407 3.795147 2.613260 2.932001 3.489495 23 O 3.795607 4.185914 3.593719 3.489300 2.932515 6 7 8 9 10 6 C 0.000000 7 H 2.235012 0.000000 8 H 3.426924 2.573509 0.000000 9 H 3.721927 4.310157 2.483867 0.000000 10 H 3.304039 4.403587 3.663624 2.543716 0.000000 11 H 2.198915 3.664616 4.404659 4.202189 2.319994 12 H 1.099594 2.484057 4.310128 4.821147 4.201797 13 H 3.263079 4.948423 4.307070 2.501640 1.767162 14 H 2.144385 4.307109 4.948192 4.168289 2.911111 15 C 3.525168 5.475540 5.474852 4.070763 4.364196 16 C 2.656354 3.818835 3.259011 2.322795 3.610089 17 C 1.738967 3.260024 3.818295 3.578889 4.074562 18 H 4.492145 6.368839 6.368037 4.931297 5.426296 19 H 3.496195 4.150667 3.239491 2.551240 4.426433 20 H 2.316249 3.239988 4.149639 4.371531 5.065269 21 H 3.676535 5.786382 5.785942 4.208949 3.919649 22 O 3.594971 5.156902 4.540226 2.897362 3.929548 23 O 2.614653 4.540997 5.156224 4.425348 4.563802 11 12 13 14 15 11 H 0.000000 12 H 2.544198 0.000000 13 H 2.910550 4.168620 0.000000 14 H 1.767148 2.501578 2.306083 0.000000 15 C 4.364276 4.071812 2.780472 2.780349 0.000000 16 C 4.074897 3.579721 2.715779 3.304536 2.365926 17 C 3.611057 2.324142 3.304820 2.715647 2.365859 18 H 5.426389 4.932486 3.778749 3.778646 1.099222 19 H 5.066056 4.372510 3.643859 4.393630 3.154692 20 H 4.427003 2.551998 4.393810 3.643401 3.155040 21 H 3.919324 4.209561 2.288600 2.288431 1.098775 22 O 4.563821 4.426326 2.456859 3.374545 1.443563 23 O 3.930168 2.898631 3.374792 2.456829 1.443625 16 17 18 19 20 16 C 0.000000 17 C 1.537584 0.000000 18 H 3.135257 3.135153 0.000000 19 H 1.095249 2.284422 3.674315 0.000000 20 H 2.284657 1.095141 3.674815 2.614275 0.000000 21 H 3.001170 3.001090 1.858539 3.929969 3.930086 22 O 1.443374 2.377349 2.064792 2.033643 3.194526 23 O 2.377318 1.443186 2.064819 3.194035 2.033702 21 22 23 21 H 0.000000 22 O 2.082000 0.000000 23 O 2.082003 2.320952 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9502612 1.1385449 1.0533909 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 385.9400013827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000267 0.000000 0.000201 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.873645350263E-01 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9977 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001962709 0.001424693 -0.002121732 2 6 -0.001959076 -0.001408005 -0.002126505 3 6 -0.044273337 -0.011813065 -0.024050493 4 6 -0.000661395 -0.000190363 -0.002214116 5 6 -0.000668417 0.000203901 -0.002212820 6 6 -0.044509016 0.011910021 -0.024170435 7 1 0.001803295 -0.000873328 0.003701776 8 1 0.001800903 0.000871632 0.003698414 9 1 -0.001382288 -0.000614362 -0.000745394 10 1 0.001528034 0.000503739 -0.002456643 11 1 0.001533121 -0.000499988 -0.002461609 12 1 -0.001395464 0.000620157 -0.000752233 13 1 0.000791729 -0.000020022 0.001826304 14 1 0.000791685 0.000020675 0.001833440 15 6 0.006372814 -0.000004190 -0.002869139 16 6 0.035340200 0.009956198 0.030317361 17 6 0.035521078 -0.010084532 0.030419593 18 1 0.000561576 -0.000000480 -0.000430483 19 1 -0.000356527 -0.002563311 0.000111964 20 1 -0.000362351 0.002562542 0.000115764 21 1 0.000162626 0.000000656 -0.000173397 22 8 0.005659987 -0.001712488 -0.002625650 23 8 0.005663534 0.001709920 -0.002613965 ------------------------------------------------------------------- Cartesian Forces: Max 0.044509016 RMS 0.012149783 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013534 at pt 47 Maximum DWI gradient std dev = 0.004339832 at pt 39 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25772 NET REACTION COORDINATE UP TO THIS POINT = 2.83479 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055619 -0.670385 -0.706234 2 6 0 2.054767 0.672507 -0.705524 3 6 0 0.911005 1.306862 0.027418 4 6 0 0.724874 0.769659 1.456589 5 6 0 0.725426 -0.771673 1.455658 6 6 0 0.912760 -1.306819 0.026030 7 1 0 2.741829 -1.289240 -1.267320 8 1 0 2.740239 1.292860 -1.265833 9 1 0 0.927548 2.407825 0.009701 10 1 0 1.489604 1.161140 2.147268 11 1 0 1.489834 -1.163473 2.146512 12 1 0 0.929715 -2.407658 0.006404 13 1 0 -0.248597 1.151554 1.828753 14 1 0 -0.248096 -1.154704 1.826594 15 6 0 -2.323434 -0.000799 0.368813 16 6 0 -0.444795 0.772970 -0.849371 17 6 0 -0.444537 -0.771722 -0.850726 18 1 0 -3.364584 -0.000712 0.015833 19 1 0 -0.464705 1.296887 -1.813410 20 1 0 -0.463555 -1.294289 -1.815407 21 1 0 -2.195318 -0.001823 1.460187 22 8 0 -1.670174 1.159827 -0.185760 23 8 0 -1.669667 -1.160173 -0.187929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342892 0.000000 3 C 2.399560 1.499267 0.000000 4 C 2.919317 2.540233 1.538104 0.000000 5 C 2.540365 2.919506 2.528758 1.541332 0.000000 6 C 1.499129 2.399392 2.613681 2.528549 1.537957 7 H 1.081057 2.153165 3.430453 3.965710 3.427590 8 H 2.153180 1.081044 2.240265 3.427392 3.965890 9 H 3.355665 2.189406 1.101231 2.195029 3.498694 10 H 3.437634 2.948998 2.202220 1.102318 2.190448 11 H 2.949816 3.438616 3.305776 2.190469 1.102319 12 H 2.189436 3.355592 3.714626 3.498619 2.195112 13 H 3.880082 3.457966 2.147930 1.109953 2.187858 14 H 3.457873 3.879884 3.261879 2.187863 1.109977 15 C 4.558528 4.558090 3.505441 3.327017 3.327315 16 C 2.890645 2.505712 1.700586 2.585651 3.011395 17 C 2.506378 2.890226 2.632326 3.011159 2.586159 18 H 5.508942 5.508443 4.471079 4.403739 4.404050 19 H 3.383493 2.822233 2.298113 3.519369 4.047488 20 H 2.822368 3.382614 3.471513 4.047000 3.519471 21 H 4.817761 4.817494 3.662612 3.020384 3.020502 22 O 4.183551 3.792469 2.594138 2.930153 3.487670 23 O 3.792926 4.183065 3.576661 3.487480 2.930662 6 7 8 9 10 6 C 0.000000 7 H 2.240214 0.000000 8 H 3.430294 2.582101 0.000000 9 H 3.714710 4.311693 2.481125 0.000000 10 H 3.305030 4.385413 3.637402 2.537582 0.000000 11 H 2.202274 3.638346 4.386477 4.199559 2.324613 12 H 1.101144 2.481328 4.311660 4.815484 4.199178 13 H 3.262232 4.948312 4.304598 2.504093 1.767169 14 H 2.147732 4.304655 4.948112 4.168315 2.913000 15 C 3.506585 5.476669 5.475984 4.061934 4.364889 16 C 2.633401 3.818634 3.253946 2.300887 3.587815 17 C 1.702141 3.254890 3.818064 3.568259 4.057687 18 H 4.472325 6.371426 6.370624 4.921736 5.427343 19 H 3.472784 4.155493 3.251387 2.548781 4.418678 20 H 2.298976 3.251910 4.154476 4.355667 5.054380 21 H 3.663327 5.785513 5.785076 4.202690 3.924693 22 O 3.577812 5.160763 4.542686 2.888575 3.927750 23 O 2.595421 4.543462 5.160089 4.417601 4.563182 11 12 13 14 15 11 H 0.000000 12 H 2.538069 0.000000 13 H 2.912467 4.168617 0.000000 14 H 1.767152 2.504041 2.306259 0.000000 15 C 4.364979 4.062916 2.786447 2.786333 0.000000 16 C 4.058068 3.569036 2.711857 3.303847 2.368961 17 C 3.588690 2.302069 3.304087 2.711697 2.368934 18 H 5.427447 4.922853 3.784676 3.784580 1.099358 19 H 5.055153 4.356578 3.651461 4.393955 3.146579 20 H 4.419237 2.549468 4.394116 3.651038 3.146916 21 H 3.924388 4.203255 2.292562 2.292392 1.098868 22 O 4.563208 4.418517 2.465606 3.380669 1.442688 23 O 3.928368 2.889770 3.380906 2.465602 1.442748 16 17 18 19 20 16 C 0.000000 17 C 1.544692 0.000000 18 H 3.142027 3.141982 0.000000 19 H 1.097386 2.281734 3.665950 0.000000 20 H 2.281915 1.097292 3.666435 2.591177 0.000000 21 H 2.999782 2.999716 1.858317 3.924041 3.924154 22 O 1.446234 2.382277 2.063617 2.030070 3.183451 23 O 2.382196 1.446076 2.063640 3.182965 2.030118 21 22 23 21 H 0.000000 22 O 2.081909 0.000000 23 O 2.081915 2.320001 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9572695 1.1437588 1.0569164 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.3527704003 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000318 0.000000 0.000220 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.947418290990E-01 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9975 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002753005 0.000990341 -0.001285552 2 6 -0.002738817 -0.000974109 -0.001288233 3 6 -0.038891029 -0.010060080 -0.021123396 4 6 -0.000691266 -0.000173320 -0.002690567 5 6 -0.000702635 0.000188978 -0.002696502 6 6 -0.039153288 0.010168904 -0.021261082 7 1 0.001565088 -0.000778463 0.003619427 8 1 0.001564394 0.000775909 0.003615312 9 1 -0.001433226 -0.000512958 -0.000752268 10 1 0.001529191 0.000427868 -0.002497727 11 1 0.001534990 -0.000424765 -0.002505667 12 1 -0.001446656 0.000519622 -0.000759235 13 1 0.000848102 0.000038625 0.001754305 14 1 0.000848784 -0.000037724 0.001762272 15 6 0.006407070 -0.000006166 -0.002753563 16 6 0.030209385 0.007655062 0.026875152 17 6 0.030400579 -0.007787122 0.026992473 18 1 0.000569907 -0.000000950 -0.000428837 19 1 -0.000029994 -0.002304788 0.000219322 20 1 -0.000033049 0.002301765 0.000225413 21 1 0.000186287 0.000000842 -0.000171221 22 8 0.006100990 -0.001525491 -0.002432311 23 8 0.006108201 0.001518020 -0.002417516 ------------------------------------------------------------------- Cartesian Forces: Max 0.039153288 RMS 0.010635771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000014389 at pt 47 Maximum DWI gradient std dev = 0.005492446 at pt 39 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25771 NET REACTION COORDINATE UP TO THIS POINT = 3.09249 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.054153 -0.670002 -0.706572 2 6 0 2.053310 0.672132 -0.705862 3 6 0 0.894533 1.302730 0.018493 4 6 0 0.724565 0.769573 1.455243 5 6 0 0.725109 -0.771580 1.454308 6 6 0 0.896163 -1.302635 0.017039 7 1 0 2.750464 -1.293753 -1.248518 8 1 0 2.748872 1.297357 -1.247051 9 1 0 0.919686 2.405119 0.005615 10 1 0 1.498280 1.163381 2.133962 11 1 0 1.498547 -1.165700 2.133159 12 1 0 0.921777 -2.404915 0.002279 13 1 0 -0.244112 1.151987 1.838259 14 1 0 -0.243608 -1.155132 1.836146 15 6 0 -2.320522 -0.000802 0.367598 16 6 0 -0.432223 0.776001 -0.837991 17 6 0 -0.431877 -0.774814 -0.839289 18 1 0 -3.361430 -0.000719 0.013492 19 1 0 -0.464299 1.284882 -1.812109 20 1 0 -0.463161 -1.282307 -1.814070 21 1 0 -2.194219 -0.001818 1.459259 22 8 0 -1.668031 1.159354 -0.186545 23 8 0 -1.667521 -1.159704 -0.188707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342134 0.000000 3 C 2.400439 1.505028 0.000000 4 C 2.917812 2.538786 1.541881 0.000000 5 C 2.538912 2.918005 2.528444 1.541153 0.000000 6 C 1.504918 2.400267 2.605366 2.528226 1.541759 7 H 1.080565 2.155273 3.433878 3.958776 3.417601 8 H 2.155285 1.080555 2.245040 3.417422 3.958971 9 H 3.354191 2.189646 1.102752 2.194198 3.496854 10 H 3.426212 2.934959 2.204345 1.101989 2.191757 11 H 2.935726 3.427161 3.306023 2.191780 1.101987 12 H 2.189673 3.354109 3.707780 3.496766 2.194277 13 H 3.883018 3.461352 2.151925 1.109628 2.187902 14 H 3.461282 3.882851 3.261949 2.187906 1.109652 15 C 4.554059 4.553632 3.486782 3.324004 3.324291 16 C 2.879281 2.491209 1.664719 2.568486 2.998176 17 C 2.491775 2.878821 2.609855 2.997894 2.568893 18 H 5.504087 5.503600 4.451093 4.400835 4.401134 19 H 3.374372 2.817375 2.279879 3.514901 4.038961 20 H 2.817505 3.373512 3.447323 4.038479 3.514985 21 H 4.815180 4.814921 3.649390 3.019000 3.019112 22 O 4.179907 3.788859 2.574749 2.927782 3.485401 23 O 3.789307 4.179432 3.559583 3.485220 2.928279 6 7 8 9 10 6 C 0.000000 7 H 2.245027 0.000000 8 H 3.433717 2.591111 0.000000 9 H 3.707847 4.313497 2.478353 0.000000 10 H 3.305321 4.364246 3.607379 2.531115 0.000000 11 H 2.204446 3.608245 4.365293 4.196698 2.329082 12 H 1.102676 2.478562 4.313458 4.810036 4.196328 13 H 3.262244 4.947456 4.300956 2.506661 1.767342 14 H 2.151740 4.301028 4.947297 4.168871 2.915197 15 C 3.487796 5.477085 5.476410 4.051967 4.365617 16 C 2.610826 3.818627 3.249386 2.278893 3.565026 17 C 1.666008 3.250240 3.818026 3.557044 4.040090 18 H 4.452201 6.373371 6.372579 4.910812 5.428472 19 H 3.448461 4.159531 3.262501 2.544498 4.408850 20 H 2.280599 3.263030 4.158525 4.338275 5.041388 21 H 3.650012 5.783688 5.783262 4.195573 3.930326 22 O 3.560607 5.164167 4.544530 2.878391 3.925594 23 O 2.575895 4.545301 5.163503 4.409010 4.562216 11 12 13 14 15 11 H 0.000000 12 H 2.531594 0.000000 13 H 2.914703 4.169133 0.000000 14 H 1.767323 2.506621 2.307119 0.000000 15 C 4.365716 4.052866 2.793429 2.793328 0.000000 16 C 4.040520 3.557752 2.709071 3.303916 2.371190 17 C 3.565778 2.279878 3.304101 2.708882 2.371213 18 H 5.428586 4.911838 3.791593 3.791510 1.099491 19 H 5.042148 4.339103 3.659416 4.394558 3.138418 20 H 4.409366 2.545078 4.394687 3.659024 3.138745 21 H 3.930049 4.196082 2.297352 2.297185 1.098944 22 O 4.562249 4.409849 2.475364 3.387787 1.441797 23 O 3.926204 2.879495 3.388008 2.475395 1.441853 16 17 18 19 20 16 C 0.000000 17 C 1.550816 0.000000 18 H 3.147789 3.147816 0.000000 19 H 1.099498 2.278109 3.657726 0.000000 20 H 2.278227 1.099420 3.658199 2.567191 0.000000 21 H 2.997831 2.997783 1.858124 3.917917 3.918023 22 O 1.448642 2.386453 2.062373 2.026620 3.172106 23 O 2.386312 1.448521 2.062392 3.171621 2.026652 21 22 23 21 H 0.000000 22 O 2.081794 0.000000 23 O 2.081804 2.319059 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9646652 1.1493521 1.0606389 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 386.8005190986 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000379 0.000000 0.000240 Rot= 1.000000 0.000000 0.000027 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.101086720108 A.U. after 11 cycles NFock= 10 Conv=0.61D-08 -V/T= 0.9973 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003348864 0.000646225 -0.000428343 2 6 -0.003322305 -0.000630382 -0.000428149 3 6 -0.032263405 -0.007781520 -0.017330957 4 6 -0.000570900 -0.000122941 -0.002999176 5 6 -0.000586875 0.000140824 -0.003012814 6 6 -0.032532740 0.007894835 -0.017474061 7 1 0.001277955 -0.000639020 0.003445512 8 1 0.001279519 0.000635496 0.003440819 9 1 -0.001411268 -0.000361163 -0.000721033 10 1 0.001472382 0.000318290 -0.002443579 11 1 0.001478555 -0.000315946 -0.002454729 12 1 -0.001424633 0.000368247 -0.000727947 13 1 0.000893434 0.000092187 0.001621124 14 1 0.000895005 -0.000091029 0.001629568 15 6 0.006269111 -0.000008538 -0.002558732 16 6 0.023959571 0.005247700 0.022357622 17 6 0.024142237 -0.005374016 0.022478452 18 1 0.000560781 -0.000001457 -0.000414057 19 1 0.000199099 -0.001990339 0.000234250 20 1 0.000198383 0.001984992 0.000241678 21 1 0.000209328 0.000000992 -0.000163337 22 8 0.006307442 -0.001258416 -0.002155209 23 8 0.006318190 0.001244977 -0.002136903 ------------------------------------------------------------------- Cartesian Forces: Max 0.032532740 RMS 0.008757361 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015445 at pt 47 Maximum DWI gradient std dev = 0.008065558 at pt 59 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25767 NET REACTION COORDINATE UP TO THIS POINT = 3.35017 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052023 -0.669719 -0.706465 2 6 0 2.051199 0.671858 -0.705754 3 6 0 0.878187 1.299045 0.009779 4 6 0 0.724293 0.769499 1.453441 5 6 0 0.724828 -0.771494 1.452495 6 6 0 0.879663 -1.298885 0.008243 7 1 0 2.759463 -1.298532 -1.226903 8 1 0 2.757884 1.302110 -1.225463 9 1 0 0.910317 2.402726 0.000875 10 1 0 1.508689 1.165404 2.118270 11 1 0 1.509005 -1.167712 2.117389 12 1 0 0.912315 -2.402475 -0.002508 13 1 0 -0.238428 1.152891 1.849096 14 1 0 -0.237917 -1.156030 1.847043 15 6 0 -2.317049 -0.000807 0.366233 16 6 0 -0.420447 0.778411 -0.826758 17 6 0 -0.420001 -0.777294 -0.827988 18 1 0 -3.357610 -0.000731 0.010723 19 1 0 -0.462688 1.272071 -1.810603 20 1 0 -0.461551 -1.269536 -1.812510 21 1 0 -2.192691 -0.001811 1.458170 22 8 0 -1.665347 1.158906 -0.187375 23 8 0 -1.664832 -1.159264 -0.189529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341577 0.000000 3 C 2.401443 1.510400 0.000000 4 C 2.915375 2.536205 1.545400 0.000000 5 C 2.536319 2.915573 2.528256 1.540994 0.000000 6 C 1.510326 2.401274 2.597931 2.528033 1.545309 7 H 1.080154 2.157700 3.437439 3.950052 3.405391 8 H 2.157709 1.080148 2.249243 3.405245 3.950267 9 H 3.353169 2.190170 1.104185 2.193623 3.495323 10 H 3.412040 2.917708 2.204797 1.101824 2.193005 11 H 2.918394 3.412936 3.305275 2.193031 1.101820 12 H 2.190190 3.353078 3.701698 3.495220 2.193692 13 H 3.885739 3.464253 2.156682 1.109218 2.188244 14 H 3.464207 3.885615 3.263222 2.188249 1.109240 15 C 4.548287 4.547881 3.467882 3.320415 3.320683 16 C 2.867866 2.476899 1.630123 2.551434 2.984770 17 C 2.477346 2.867370 2.588112 2.984442 2.551719 18 H 5.497820 5.497356 4.430732 4.397342 4.397622 19 H 3.363546 2.810796 2.261076 3.509343 4.029164 20 H 2.810902 3.362712 3.422461 4.028688 3.509387 21 H 4.811376 4.811133 3.635980 3.017240 3.017343 22 O 4.175184 3.783999 2.555010 2.924773 3.482608 23 O 3.784427 4.174731 3.542591 3.482441 2.925249 6 7 8 9 10 6 C 0.000000 7 H 2.249274 0.000000 8 H 3.437284 2.600643 0.000000 9 H 3.701746 4.315796 2.475635 0.000000 10 H 3.304634 4.338848 3.572076 2.524357 0.000000 11 H 2.204943 3.572821 4.339859 4.193577 2.333116 12 H 1.104125 2.475841 4.315749 4.805203 4.193224 13 H 3.263446 4.945564 4.295704 2.509507 1.767775 14 H 2.156520 4.295782 4.945460 4.170315 2.917748 15 C 3.468736 5.476600 5.475951 4.040588 4.366458 16 C 2.588952 3.819115 3.245769 2.257057 3.541824 17 C 1.631094 3.246508 3.818489 3.545319 4.021736 18 H 4.431670 6.374527 6.373760 4.898153 5.429778 19 H 3.423438 4.163048 3.273436 2.538697 4.397017 20 H 2.261606 3.273944 4.162061 4.319248 5.026113 21 H 3.636489 5.780565 5.780164 4.187382 3.936793 22 O 3.543457 5.167066 4.545670 2.866456 3.923079 23 O 2.555986 4.546419 5.166424 4.399479 4.560839 11 12 13 14 15 11 H 0.000000 12 H 2.524806 0.000000 13 H 2.917311 4.170525 0.000000 14 H 1.767756 2.509483 2.308922 0.000000 15 C 4.366566 4.041382 2.801886 2.801807 0.000000 16 C 4.022211 3.545938 2.708055 3.305237 2.372237 17 C 3.542420 2.257808 3.305354 2.707838 2.372316 18 H 5.429901 4.899062 3.799967 3.799904 1.099616 19 H 5.026852 4.319969 3.668501 4.395972 3.130094 20 H 4.397450 2.539127 4.396055 3.668137 3.130410 21 H 3.936552 4.187820 2.303324 2.303168 1.098996 22 O 4.560877 4.400222 2.486634 3.396372 1.440879 23 O 3.923670 2.867445 3.396569 2.486709 1.440930 16 17 18 19 20 16 C 0.000000 17 C 1.555705 0.000000 18 H 3.152041 3.152147 0.000000 19 H 1.101561 2.273158 3.649359 0.000000 20 H 2.273211 1.101505 3.649822 2.541608 0.000000 21 H 2.995078 2.995050 1.857994 3.911594 3.911690 22 O 1.450298 2.389590 2.061008 2.023380 3.160304 23 O 2.389381 1.450219 2.061018 3.159813 2.023391 21 22 23 21 H 0.000000 22 O 2.081628 0.000000 23 O 2.081645 2.318171 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9724344 1.1554392 1.0646076 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.2872880713 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000460 0.000000 0.000263 Rot= 1.000000 0.000000 0.000028 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.106176851725 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 0.9972 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003658349 0.000369712 0.000461474 2 6 -0.003618810 -0.000354453 0.000465429 3 6 -0.024443870 -0.005029586 -0.012752884 4 6 -0.000248103 -0.000025677 -0.003065624 5 6 -0.000268052 0.000045637 -0.003086187 6 6 -0.024690110 0.005135397 -0.012882378 7 1 0.000925215 -0.000431518 0.003149994 8 1 0.000929527 0.000427014 0.003145116 9 1 -0.001298710 -0.000153510 -0.000641610 10 1 0.001332020 0.000167148 -0.002262205 11 1 0.001337868 -0.000165473 -0.002276398 12 1 -0.001311296 0.000160128 -0.000648054 13 1 0.000927179 0.000132490 0.001408399 14 1 0.000929831 -0.000131032 0.001416685 15 6 0.005879013 -0.000011137 -0.002255546 16 6 0.016708197 0.002813476 0.016721453 17 6 0.016854837 -0.002919980 0.016827775 18 1 0.000523517 -0.000001933 -0.000378444 19 1 0.000318451 -0.001596351 0.000152631 20 1 0.000319151 0.001589058 0.000159721 21 1 0.000229784 0.000001039 -0.000146294 22 8 0.006154748 -0.000885817 -0.001767612 23 8 0.006167961 0.000865368 -0.001745441 ------------------------------------------------------------------- Cartesian Forces: Max 0.024690110 RMS 0.006539758 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016254 at pt 71 Maximum DWI gradient std dev = 0.014145853 at pt 59 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 3.60773 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.048886 -0.669559 -0.705539 2 6 0 2.048098 0.671709 -0.704824 3 6 0 0.862118 1.296287 0.001540 4 6 0 0.724250 0.769473 1.450985 5 6 0 0.724768 -0.771450 1.450021 6 6 0 0.863414 -1.296050 -0.000090 7 1 0 2.769233 -1.303567 -1.200920 8 1 0 2.767697 1.307101 -1.199513 9 1 0 0.898794 2.401054 -0.004758 10 1 0 1.521929 1.166856 2.099143 11 1 0 1.522312 -1.169156 2.098140 12 1 0 0.900674 -2.400744 -0.008199 13 1 0 -0.230725 1.154515 1.862099 14 1 0 -0.230200 -1.157643 1.860126 15 6 0 -2.312685 -0.000817 0.364654 16 6 0 -0.410130 0.779941 -0.816117 17 6 0 -0.409586 -0.778898 -0.817274 18 1 0 -3.352728 -0.000751 0.007313 19 1 0 -0.460096 1.257890 -1.809519 20 1 0 -0.458957 -1.255419 -1.811355 21 1 0 -2.190371 -0.001802 1.456836 22 8 0 -1.661864 1.158554 -0.188245 23 8 0 -1.661340 -1.158926 -0.190385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341268 0.000000 3 C 2.402692 1.515122 0.000000 4 C 2.911369 2.531727 1.548364 0.000000 5 C 2.531820 2.911575 2.528339 1.540923 0.000000 6 C 1.515089 2.402541 2.592337 2.528116 1.548305 7 H 1.079939 2.160524 3.441255 3.938534 3.389760 8 H 2.160528 1.079936 2.252527 3.389669 3.938776 9 H 3.352979 2.191261 1.105394 2.193561 3.494488 10 H 3.393574 2.895558 2.202735 1.101959 2.194050 11 H 2.896118 3.394384 3.303028 2.194081 1.101955 12 H 2.191273 3.352885 3.697245 3.494370 2.193615 13 H 3.888012 3.466299 2.162426 1.108715 2.189090 14 H 3.466280 3.887948 3.266385 2.189097 1.108736 15 C 4.540465 4.540099 3.448724 3.316087 3.316325 16 C 2.856577 2.463125 1.598058 2.535090 2.971563 17 C 2.463437 2.856067 2.567894 2.971201 2.535239 18 H 5.489344 5.488922 4.409905 4.393084 4.393331 19 H 3.350943 2.802677 2.242690 3.503158 4.018298 20 H 2.802737 3.350158 3.397503 4.017839 3.503141 21 H 4.805524 4.805310 3.622238 3.014948 3.015035 22 O 4.168843 3.777259 2.534852 2.920959 3.479201 23 O 3.777650 4.168430 3.526010 3.479060 2.921400 6 7 8 9 10 6 C 0.000000 7 H 2.252598 0.000000 8 H 3.441119 2.610668 0.000000 9 H 3.697276 4.318977 2.473252 0.000000 10 H 3.302473 4.306875 3.528844 2.517527 0.000000 11 H 2.202911 3.529402 4.307824 4.190150 2.336012 12 H 1.105353 2.473438 4.318925 4.801800 4.189823 13 H 3.266520 4.942064 4.288040 2.512932 1.768654 14 H 2.162302 4.288111 4.942038 4.173337 2.920682 15 C 3.449386 5.474858 5.474262 4.027287 4.367628 16 C 2.568569 3.820658 3.243990 2.235977 3.518707 17 C 1.598675 3.244588 3.820030 3.533290 4.002774 18 H 4.410636 6.374603 6.373893 4.883058 5.431514 19 H 3.398282 4.166536 3.285298 2.531910 4.383418 20 H 2.242988 3.285751 4.165592 4.298497 5.008325 21 H 3.622611 5.775459 5.775106 4.177668 3.944551 22 O 3.526685 5.169349 4.545959 2.852094 3.920300 23 O 2.535626 4.546656 5.168752 4.388873 4.558991 11 12 13 14 15 11 H 0.000000 12 H 2.517918 0.000000 13 H 2.920325 4.173482 0.000000 14 H 1.768638 2.512929 2.312159 0.000000 15 C 4.367744 4.027945 2.812772 2.812725 0.000000 16 C 4.003274 3.533793 2.710227 3.308909 2.371396 17 C 3.519115 2.236463 3.308945 2.709999 2.371528 18 H 5.431643 4.883814 3.810745 3.810708 1.099720 19 H 5.009021 4.299076 3.680228 4.399312 3.121451 20 H 4.383722 2.532141 4.399333 3.679899 3.121754 21 H 3.944363 4.178015 2.311172 2.311035 1.099010 22 O 4.559031 4.389490 2.500417 3.407382 1.439933 23 O 3.920853 2.852932 3.407545 2.500551 1.439977 16 17 18 19 20 16 C 0.000000 17 C 1.558840 0.000000 18 H 3.153792 3.153973 0.000000 19 H 1.103531 2.266188 3.640381 0.000000 20 H 2.266180 1.103497 3.640832 2.513310 0.000000 21 H 2.991103 2.991095 1.858008 3.905093 3.905179 22 O 1.450658 2.391150 2.059430 2.020555 3.147814 23 O 2.390873 1.450620 2.059429 3.147314 2.020539 21 22 23 21 H 0.000000 22 O 2.081355 0.000000 23 O 2.081381 2.317481 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9804562 1.1622050 1.0688838 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.8155789390 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000582 0.000000 0.000293 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.109826510827 A.U. after 11 cycles NFock= 10 Conv=0.90D-08 -V/T= 0.9971 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003495661 0.000170490 0.001378012 2 6 -0.003445408 -0.000156735 0.001386480 3 6 -0.015834665 -0.002050153 -0.007718619 4 6 0.000352461 0.000138851 -0.002764786 5 6 0.000331120 -0.000117720 -0.002789028 6 6 -0.016019312 0.002132235 -0.007810719 7 1 0.000468705 -0.000111791 0.002684533 8 1 0.000475823 0.000106511 0.002680304 9 1 -0.001067983 0.000115128 -0.000498563 10 1 0.001054799 -0.000035662 -0.001904782 11 1 0.001058851 0.000037197 -0.001920966 12 1 -0.001078415 -0.000110456 -0.000503752 13 1 0.000953891 0.000142338 0.001077365 14 1 0.000957914 -0.000140429 0.001084343 15 6 0.005091654 -0.000013314 -0.001791192 16 6 0.008967923 0.000615535 0.010106189 17 6 0.009046944 -0.000684459 0.010175570 18 1 0.000436424 -0.000002222 -0.000306017 19 1 0.000320677 -0.001076074 -0.000013684 20 1 0.000321326 0.001068060 -0.000009644 21 1 0.000241778 0.000000856 -0.000112602 22 8 0.005424125 -0.000375846 -0.001227259 23 8 0.005437027 0.000347658 -0.001201184 ------------------------------------------------------------------- Cartesian Forces: Max 0.016019312 RMS 0.004126229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015531 at pt 71 Maximum DWI gradient std dev = 0.031440259 at pt 30 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25708 NET REACTION COORDINATE UP TO THIS POINT = 3.86481 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.044088 -0.669576 -0.702771 2 6 0 2.043369 0.671743 -0.702041 3 6 0 0.846928 1.295639 -0.005532 4 6 0 0.725069 0.769606 1.447593 5 6 0 0.725560 -0.771551 1.446596 6 6 0 0.848031 -1.295317 -0.007256 7 1 0 2.779817 -1.308150 -1.168915 8 1 0 2.778387 1.311613 -1.167534 9 1 0 0.884171 2.401130 -0.011505 10 1 0 1.539848 1.166715 2.075476 11 1 0 1.540322 -1.169006 2.074288 12 1 0 0.885901 -2.400751 -0.015013 13 1 0 -0.219406 1.157252 1.878502 14 1 0 -0.218857 -1.160361 1.876632 15 6 0 -2.306874 -0.000835 0.362848 16 6 0 -0.402897 0.780152 -0.807666 17 6 0 -0.402294 -0.779177 -0.808766 18 1 0 -3.346175 -0.000784 0.003153 19 1 0 -0.457092 1.242277 -1.810115 20 1 0 -0.455968 -1.239888 -1.811879 21 1 0 -2.186393 -0.001792 1.455185 22 8 0 -1.657199 1.158536 -0.189058 23 8 0 -1.656663 -1.158939 -0.191171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341319 0.000000 3 C 2.404455 1.518500 0.000000 4 C 2.904328 2.523572 1.550204 0.000000 5 C 2.523627 2.904541 2.529166 1.541158 0.000000 6 C 1.518501 2.404347 2.590957 2.528955 1.550166 7 H 1.079983 2.163401 3.445176 3.922394 3.368799 8 H 2.163403 1.079986 2.254116 3.368794 3.922671 9 H 3.354473 2.193481 1.106134 2.194573 3.495300 10 H 3.368216 2.865857 2.197124 1.102632 2.194409 11 H 2.866229 3.368890 3.298624 2.194447 1.102635 12 H 2.193484 3.354394 3.696608 3.495175 2.194608 13 H 3.888917 3.466277 2.169286 1.108145 2.190841 14 H 3.466281 3.888936 3.272670 2.190854 1.108164 15 C 4.529197 4.528903 3.429725 3.311032 3.311219 16 C 2.846129 2.450944 1.572008 2.521629 2.960219 17 C 2.451129 2.845668 2.551589 2.959871 2.521661 18 H 5.477275 5.476931 4.388952 4.388045 4.388238 19 H 3.337259 2.793858 2.227069 3.497654 4.007535 20 H 2.793861 3.336579 3.374808 4.007128 3.497572 21 H 4.795798 4.795640 3.608055 3.011930 3.011988 22 O 4.159979 3.767536 2.514584 2.916350 3.475362 23 O 3.767860 4.159642 3.511037 3.475267 2.916734 6 7 8 9 10 6 C 0.000000 7 H 2.254199 0.000000 8 H 3.445084 2.619764 0.000000 9 H 3.696626 4.323405 2.472145 0.000000 10 H 3.298179 4.264805 3.474491 2.511809 0.000000 11 H 2.197282 3.474778 4.265641 4.186518 2.335721 12 H 1.106110 2.472283 4.323362 4.801882 4.186241 13 H 3.272705 4.935615 4.276555 2.517388 1.770273 14 H 2.169215 4.276592 4.935693 4.179228 2.923673 15 C 3.430172 5.470812 5.470326 4.011526 4.369616 16 C 2.552067 3.823764 3.245385 2.217653 3.498028 17 C 1.572302 3.245821 3.823199 3.522069 3.984629 18 H 4.389451 6.372654 6.372060 4.864692 5.434225 19 H 3.375356 4.170538 3.299400 2.525257 4.369359 20 H 2.227140 3.299753 4.169700 4.277187 4.988643 21 H 3.608278 5.766777 5.766518 4.165763 3.954117 22 O 3.511499 5.170278 4.544807 2.834454 3.917818 23 O 2.515137 4.545393 5.169775 4.377466 4.556758 11 12 13 14 15 11 H 0.000000 12 H 2.512100 0.000000 13 H 2.923431 4.179293 0.000000 14 H 1.770269 2.517415 2.317613 0.000000 15 C 4.369733 4.012005 2.827701 2.827694 0.000000 16 C 3.985094 3.522420 2.718707 3.317366 2.367524 17 C 3.498247 2.217881 3.317320 2.718513 2.367682 18 H 5.434353 4.865248 3.825528 3.825527 1.099785 19 H 4.989242 4.277578 3.697245 4.406986 3.112682 20 H 4.369496 2.525261 4.406944 3.696979 3.112963 21 H 3.953995 4.165991 2.321985 2.321874 1.098962 22 O 4.556789 4.377919 2.518343 3.422453 1.439034 23 O 3.918305 2.835095 3.422571 2.518551 1.439067 16 17 18 19 20 16 C 0.000000 17 C 1.559330 0.000000 18 H 3.151218 3.151434 0.000000 19 H 1.105170 2.256541 3.630419 0.000000 20 H 2.256507 1.105156 3.630842 2.482166 0.000000 21 H 2.985430 2.985434 1.858358 3.898766 3.898841 22 O 1.448836 2.390304 2.057573 2.018687 3.135115 23 O 2.389994 1.448821 2.057555 3.134611 2.018642 21 22 23 21 H 0.000000 22 O 2.080851 0.000000 23 O 2.080888 2.317476 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9879596 1.1697998 1.0734281 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3645617162 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000757 -0.000001 0.000322 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111993580028 A.U. after 12 cycles NFock= 11 Conv=0.43D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002599490 0.000071884 0.002207940 2 6 -0.002547769 -0.000061896 0.002220678 3 6 -0.007845478 0.000313344 -0.003253442 4 6 0.001230231 0.000372772 -0.001926120 5 6 0.001213519 -0.000353085 -0.001946348 6 6 -0.007944315 -0.000267441 -0.003295174 7 1 -0.000077380 0.000309652 0.001978252 8 1 -0.000069543 -0.000315515 0.001976687 9 1 -0.000695644 0.000398976 -0.000278257 10 1 0.000559320 -0.000266661 -0.001331425 11 1 0.000559081 0.000269261 -0.001346584 12 1 -0.000701886 -0.000397849 -0.000281035 13 1 0.000986141 0.000082908 0.000574813 14 1 0.000991838 -0.000080194 0.000578601 15 6 0.003686387 -0.000013127 -0.001095112 16 6 0.002401069 -0.000653680 0.003450705 17 6 0.002405102 0.000632958 0.003471663 18 1 0.000267969 -0.000001971 -0.000168393 19 1 0.000204223 -0.000374608 -0.000246923 20 1 0.000203177 0.000368901 -0.000248871 21 1 0.000229533 0.000000259 -0.000050802 22 8 0.003768461 0.000240396 -0.000509763 23 8 0.003775453 -0.000275283 -0.000481090 ------------------------------------------------------------------- Cartesian Forces: Max 0.007944315 RMS 0.002005065 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000008375 at pt 76 Maximum DWI gradient std dev = 0.082620265 at pt 62 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.25420 NET REACTION COORDINATE UP TO THIS POINT = 4.11901 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.037221 -0.669656 -0.696335 2 6 0 2.036625 0.671836 -0.695566 3 6 0 0.833897 1.298878 -0.010078 4 6 0 0.728521 0.770141 1.443761 5 6 0 0.728976 -0.772025 1.442720 6 6 0 0.834833 -1.298486 -0.011870 7 1 0 2.786525 -1.308822 -1.137015 8 1 0 2.785319 1.312188 -1.135600 9 1 0 0.867098 2.404720 -0.018277 10 1 0 1.561964 1.163190 2.051050 11 1 0 1.562523 -1.165445 2.049646 12 1 0 0.868661 -2.404281 -0.021836 13 1 0 -0.203517 1.160722 1.896957 14 1 0 -0.202938 -1.163783 1.895192 15 6 0 -2.299390 -0.000867 0.361396 16 6 0 -0.400910 0.779210 -0.805639 17 6 0 -0.400353 -0.778260 -0.806749 18 1 0 -3.338227 -0.000833 0.000221 19 1 0 -0.454856 1.230454 -1.813648 20 1 0 -0.453817 -1.228118 -1.815407 21 1 0 -2.179060 -0.001790 1.453683 22 8 0 -1.651548 1.159318 -0.189504 23 8 0 -1.650996 -1.159786 -0.191568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341492 0.000000 3 C 2.407086 1.519747 0.000000 4 C 2.892356 2.509486 1.550585 0.000000 5 C 2.509491 2.892568 2.531851 1.542166 0.000000 6 C 1.519755 2.407054 2.597365 2.531675 1.550548 7 H 1.078975 2.163384 3.447150 3.901009 3.343156 8 H 2.163402 1.078992 2.252781 3.343252 3.901310 9 H 3.358681 2.197590 1.106371 2.197409 3.499328 10 H 3.336663 2.830306 2.190147 1.103592 2.192941 11 H 2.830470 3.337149 3.293365 2.192978 1.103603 12 H 2.197591 3.358653 3.703341 3.499224 2.197430 13 H 3.885403 3.460985 2.175338 1.107536 2.193487 14 H 3.460995 3.885507 3.281734 2.193506 1.107551 15 C 4.513564 4.513394 3.412450 3.306692 3.306803 16 C 2.838246 2.442380 1.558114 2.517041 2.956026 17 C 2.442489 2.837957 2.544123 2.955790 2.517049 18 H 5.461497 5.461285 4.369893 4.383679 4.383798 19 H 3.327049 2.787407 2.217753 3.496138 4.001914 20 H 2.787377 3.326585 3.362013 4.001642 3.496057 21 H 4.779712 4.779649 3.593361 3.008322 3.008331 22 O 4.148378 3.754512 2.495818 2.912686 3.472915 23 O 3.754725 4.148180 3.500380 3.472898 2.912992 6 7 8 9 10 6 C 0.000000 7 H 2.252812 0.000000 8 H 3.447141 2.621010 0.000000 9 H 3.703352 4.327374 2.474188 0.000000 10 H 3.293054 4.215940 3.416655 2.511245 0.000000 11 H 2.190224 3.416657 4.216597 4.184018 2.328636 12 H 1.106358 2.474239 4.327377 4.809003 4.183823 13 H 3.281691 4.923818 4.260573 2.522274 1.772195 14 H 2.175316 4.260541 4.924003 4.188145 2.924718 15 C 3.412696 5.460999 5.460711 3.994703 4.372644 16 C 2.544396 3.824843 3.247305 2.206823 3.487260 17 C 1.558252 3.247578 3.824476 3.515606 3.973277 18 H 4.370180 6.365275 6.364897 4.844769 5.438080 19 H 3.362326 4.172805 3.311368 2.519885 4.359814 20 H 2.217728 3.311577 4.172205 4.262864 4.973049 21 H 3.593441 5.751268 5.751172 4.151751 3.963494 22 O 3.500635 5.165848 4.539191 2.814947 3.917494 23 O 2.496172 4.539567 5.165534 4.367669 4.555070 11 12 13 14 15 11 H 0.000000 12 H 2.511414 0.000000 13 H 2.924597 4.188148 0.000000 14 H 1.772205 2.522332 2.324506 0.000000 15 C 4.372734 3.994973 2.846036 2.846052 0.000000 16 C 3.973589 3.515789 2.736519 3.333002 2.361084 17 C 3.487376 2.206905 3.332930 2.736437 2.361195 18 H 5.438181 4.845096 3.843595 3.843619 1.099831 19 H 4.973449 4.263050 3.719761 4.421689 3.106328 20 H 4.359839 2.519763 4.421635 3.719627 3.106566 21 H 3.963422 4.151834 2.334672 2.334570 1.098896 22 O 4.555061 4.367930 2.539708 3.441109 1.438478 23 O 3.917879 2.815359 3.441205 2.539971 1.438498 16 17 18 19 20 16 C 0.000000 17 C 1.557471 0.000000 18 H 3.144154 3.144312 0.000000 19 H 1.105719 2.247610 3.622156 0.000000 20 H 2.247621 1.105723 3.622507 2.458573 0.000000 21 H 2.979314 2.979305 1.859091 3.894452 3.894521 22 O 1.445061 2.387612 2.055925 2.018657 3.126975 23 O 2.387364 1.445032 2.055895 3.126523 2.018604 21 22 23 21 H 0.000000 22 O 2.080025 0.000000 23 O 2.080062 2.319105 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9919628 1.1775213 1.0777129 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.8196191182 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000830 -0.000001 0.000277 Rot= 1.000000 0.000000 -0.000078 0.000000 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113010542203 A.U. after 11 cycles NFock= 10 Conv=0.66D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001548810 -0.000096655 0.002477135 2 6 -0.001513886 0.000100950 0.002490856 3 6 -0.002782693 0.000411002 -0.000994571 4 6 0.001646785 0.000489583 -0.000842583 5 6 0.001639321 -0.000474911 -0.000851887 6 6 -0.002833013 -0.000389739 -0.001013769 7 1 -0.000031576 0.000216448 0.001039768 8 1 -0.000031291 -0.000224662 0.001045032 9 1 -0.000283093 0.000418637 -0.000032848 10 1 -0.000002058 -0.000295026 -0.000736341 11 1 -0.000006530 0.000298812 -0.000745737 12 1 -0.000284615 -0.000419358 -0.000032728 13 1 0.000966387 -0.000063152 0.000058557 14 1 0.000972742 0.000066515 0.000058334 15 6 0.001800558 -0.000008087 -0.000258277 16 6 -0.000240653 -0.000312499 -0.000368306 17 6 -0.000245395 0.000315303 -0.000368147 18 1 0.000065580 -0.000000971 0.000016820 19 1 -0.000018777 0.000275787 -0.000597148 20 1 -0.000021251 -0.000273481 -0.000598878 21 1 0.000179948 -0.000000529 0.000022806 22 8 0.001288306 0.000543544 0.000102985 23 8 0.001284014 -0.000577511 0.000128930 ------------------------------------------------------------------- Cartesian Forces: Max 0.002833013 RMS 0.000910320 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000016136 at pt 23 Maximum DWI gradient std dev = 0.185926033 at pt 33 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24457 NET REACTION COORDINATE UP TO THIS POINT = 4.36358 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.032137 -0.670668 -0.687582 2 6 0 2.031667 0.672838 -0.686737 3 6 0 0.826420 1.302850 -0.012055 4 6 0 0.735271 0.770729 1.441200 5 6 0 0.735693 -0.772524 1.440116 6 6 0 0.827172 -1.302389 -0.013930 7 1 0 2.798279 -1.309403 -1.104105 8 1 0 2.797279 1.312657 -1.102594 9 1 0 0.854165 2.408908 -0.022141 10 1 0 1.581847 1.160680 2.031948 11 1 0 1.582431 -1.162864 2.030373 12 1 0 0.855543 -2.408419 -0.025732 13 1 0 -0.185780 1.161997 1.912508 14 1 0 -0.185184 -1.164965 1.910799 15 6 0 -2.292984 -0.000909 0.362348 16 6 0 -0.404655 0.777986 -0.811414 17 6 0 -0.404123 -0.777038 -0.812525 18 1 0 -3.332735 -0.000877 0.003902 19 1 0 -0.464441 1.221355 -1.826382 20 1 0 -0.463589 -1.218962 -1.828261 21 1 0 -2.168639 -0.001795 1.454131 22 8 0 -1.648421 1.160297 -0.189624 23 8 0 -1.647860 -1.160857 -0.191616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343507 0.000000 3 C 2.409329 1.518134 0.000000 4 C 2.879444 2.493660 1.550294 0.000000 5 C 2.493640 2.879605 2.534603 1.543253 0.000000 6 C 1.518163 2.409357 2.605240 2.534495 1.550282 7 H 1.080947 2.165911 3.450314 3.880918 3.318970 8 H 2.165931 1.080956 2.252478 3.319104 3.881171 9 H 3.363661 2.200485 1.106451 2.199803 3.503390 10 H 3.309447 2.798496 2.183766 1.103512 2.191693 11 H 2.798531 3.309729 3.289805 2.191709 1.103510 12 H 2.200499 3.363680 3.711408 3.503332 2.199824 13 H 3.877923 3.451438 2.179067 1.106145 2.194228 14 H 3.451438 3.878034 3.287981 2.194236 1.106149 15 C 4.500845 4.500791 3.401565 3.306005 3.306034 16 C 2.837585 2.441775 1.558846 2.524628 2.962071 17 C 2.441779 2.837435 2.545766 2.961938 2.524598 18 H 5.450562 5.450475 4.358730 4.382906 4.382951 19 H 3.333094 2.798252 2.228170 3.509909 4.010721 20 H 2.798289 3.332910 3.364857 4.010674 3.509968 21 H 4.762441 4.762459 3.580807 3.004938 3.004890 22 O 4.140882 3.745368 2.485294 2.914333 3.475032 23 O 3.745484 4.140834 3.496306 3.475115 2.914564 6 7 8 9 10 6 C 0.000000 7 H 2.252508 0.000000 8 H 3.450358 2.622061 0.000000 9 H 3.711404 4.333135 2.478878 0.000000 10 H 3.289659 4.173229 3.365371 2.511350 0.000000 11 H 2.183818 3.365221 4.173673 4.183389 2.323545 12 H 1.106457 2.478900 4.333171 4.817328 4.183304 13 H 3.287922 4.910436 4.244076 2.525696 1.771658 14 H 2.179067 4.244002 4.910624 4.193933 2.923303 15 C 3.401589 5.457435 5.457315 3.982410 4.376205 16 C 2.545847 3.834273 3.259300 2.206237 3.489606 17 C 1.558793 3.259418 3.834049 3.515430 3.973645 18 H 4.358793 6.366259 6.366064 4.830929 5.441994 19 H 3.364896 4.191869 3.342308 2.530669 4.367801 20 H 2.228188 3.342509 4.191532 4.261453 4.974708 21 H 3.580730 5.738003 5.738028 4.138625 3.968799 22 O 3.496319 5.168059 4.541032 2.801788 3.920461 23 O 2.485436 4.541240 5.167922 4.362577 4.556839 11 12 13 14 15 11 H 0.000000 12 H 2.511442 0.000000 13 H 2.923259 4.193924 0.000000 14 H 1.771656 2.525756 2.326963 0.000000 15 C 4.376219 3.982453 2.862806 2.862787 0.000000 16 C 3.973810 3.515476 2.759551 3.351667 2.355882 17 C 3.489603 2.206174 3.351617 2.759514 2.355950 18 H 5.442027 4.831025 3.859842 3.859849 1.099802 19 H 4.974811 4.261449 3.749730 4.442862 3.102907 20 H 4.367883 2.530618 4.442915 3.749799 3.103080 21 H 3.968710 4.138539 2.344409 2.344270 1.098842 22 O 4.556739 4.362617 2.560914 3.458278 1.438240 23 O 3.920718 2.801956 3.458420 2.561170 1.438243 16 17 18 19 20 16 C 0.000000 17 C 1.555025 0.000000 18 H 3.137677 3.137794 0.000000 19 H 1.109193 2.241677 3.615370 0.000000 20 H 2.241708 1.109302 3.615598 2.440317 0.000000 21 H 2.975297 2.975274 1.859647 3.893861 3.893943 22 O 1.442129 2.385278 2.054919 2.021017 3.122472 23 O 2.385125 1.442127 2.054893 3.122158 2.021010 21 22 23 21 H 0.000000 22 O 2.079187 0.000000 23 O 2.079211 2.321155 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9917907 1.1812587 1.0794126 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.9292790041 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000972 0.000000 0.000354 Rot= 1.000000 0.000000 -0.000151 0.000001 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113380022673 A.U. after 11 cycles NFock= 10 Conv=0.35D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000823328 0.001500567 0.001794070 2 6 0.000840390 -0.001504633 0.001800004 3 6 -0.002975988 -0.000851875 -0.002514481 4 6 0.001231691 0.000226820 -0.000625562 5 6 0.001223347 -0.000214542 -0.000634641 6 6 -0.002952568 0.000846675 -0.002501104 7 1 -0.001073032 0.000943801 0.000623249 8 1 -0.001069449 -0.000950355 0.000629146 9 1 -0.000148080 0.000142689 0.000014902 10 1 -0.000021752 -0.000184082 -0.000088873 11 1 -0.000021762 0.000184011 -0.000093143 12 1 -0.000145939 -0.000141822 0.000017530 13 1 0.000479383 0.000026173 -0.000161157 14 1 0.000481770 -0.000024889 -0.000161147 15 6 0.000326001 -0.000003908 0.000416939 16 6 0.001252913 0.001496702 -0.000901625 17 6 0.001196641 -0.001483079 -0.000971533 18 1 -0.000101163 -0.000000697 0.000150985 19 1 0.000678342 0.000455109 0.001274187 20 1 0.000684460 -0.000440713 0.001315524 21 1 0.000123556 -0.000000223 0.000087010 22 8 -0.000416808 0.000463922 0.000257509 23 8 -0.000415279 -0.000485653 0.000272211 ------------------------------------------------------------------- Cartesian Forces: Max 0.002975988 RMS 0.000996897 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000054843 at pt -1 Maximum DWI gradient std dev = 0.624764920 at pt 34 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.24083 NET REACTION COORDINATE UP TO THIS POINT = 4.60441 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.031298 -0.667232 -0.677496 2 6 0 2.030913 0.669321 -0.676586 3 6 0 0.812389 1.302632 -0.017399 4 6 0 0.747021 0.771386 1.440554 5 6 0 0.747474 -0.773108 1.439472 6 6 0 0.813443 -1.302297 -0.019070 7 1 0 2.792498 -1.302020 -1.087079 8 1 0 2.791955 1.305123 -1.085213 9 1 0 0.829310 2.408917 -0.032017 10 1 0 1.619477 1.151910 2.007367 11 1 0 1.620104 -1.153920 2.005801 12 1 0 0.830806 -2.408502 -0.035382 13 1 0 -0.157108 1.169678 1.938379 14 1 0 -0.156462 -1.172603 1.936651 15 6 0 -2.287549 -0.000920 0.365895 16 6 0 -0.401758 0.779259 -0.812735 17 6 0 -0.401591 -0.778131 -0.814114 18 1 0 -3.331879 -0.000930 0.022738 19 1 0 -0.441944 1.236592 -1.806388 20 1 0 -0.440691 -1.234286 -1.807820 21 1 0 -2.144781 -0.001827 1.456041 22 8 0 -1.650451 1.160092 -0.193891 23 8 0 -1.649863 -1.160668 -0.195884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.336554 0.000000 3 C 2.408699 1.523289 0.000000 4 C 2.864459 2.478120 1.553101 0.000000 5 C 2.478098 2.864528 2.536805 1.544494 0.000000 6 C 1.523155 2.408701 2.604930 2.536745 1.552977 7 H 1.072445 2.152836 3.442275 3.856412 3.293225 8 H 2.152910 1.072570 2.249203 3.293346 3.856551 9 H 3.365131 2.210319 1.106511 2.203803 3.506745 10 H 3.269154 2.757857 2.184899 1.107815 2.188285 11 H 2.757903 3.269277 3.283350 2.188282 1.107804 12 H 2.210319 3.365174 3.711223 3.506721 2.203781 13 H 3.873778 3.446133 2.186931 1.106307 2.200362 14 H 3.446079 3.873797 3.299056 2.200338 1.106292 15 C 4.492780 4.492783 3.384639 3.310584 3.310620 16 C 2.833794 2.438957 1.542930 2.529243 2.966987 17 C 2.439244 2.833921 2.537337 2.967127 2.529629 18 H 5.449583 5.449571 4.344634 4.386810 4.386857 19 H 3.319016 2.777277 2.185908 3.488938 3.998651 20 H 2.776672 3.318469 3.348399 3.998164 3.488456 21 H 4.736494 4.736555 3.552111 2.993429 2.993373 22 O 4.138630 3.745169 2.473267 2.927521 3.486428 23 O 3.745180 4.138604 3.487462 3.486519 2.927766 6 7 8 9 10 6 C 0.000000 7 H 2.248844 0.000000 8 H 3.442356 2.607144 0.000000 9 H 3.711270 4.328777 2.485872 0.000000 10 H 3.283180 4.119872 3.310926 2.522601 0.000000 11 H 2.184679 3.310944 4.120012 4.179936 2.305830 12 H 1.106461 2.485680 4.328887 4.817420 4.179875 13 H 3.299126 4.895187 4.225805 2.528081 1.778012 14 H 2.186866 4.225643 4.895299 4.204127 2.926144 15 C 3.384957 5.441587 5.441767 3.959855 4.391844 16 C 2.537616 3.822337 3.248166 2.186511 3.489589 17 C 1.543746 3.248257 3.822588 3.504863 3.971213 18 H 4.344997 6.358657 6.358827 4.808935 5.457446 19 H 3.349098 4.174155 3.314045 2.477664 4.336053 20 H 2.185658 3.313241 4.173819 4.247270 4.949129 21 H 3.552220 5.703918 5.704161 4.107459 3.975513 22 O 3.487792 5.157477 4.533262 2.781183 3.941831 23 O 2.473701 4.533076 5.157595 4.349148 4.570658 11 12 13 14 15 11 H 0.000000 12 H 2.522577 0.000000 13 H 2.926112 4.204173 0.000000 14 H 1.778009 2.528055 2.342281 0.000000 15 C 4.391862 3.960002 2.895131 2.895108 0.000000 16 C 3.971052 3.505042 2.789427 3.380689 2.356704 17 C 3.490042 2.187084 3.380820 2.789697 2.356547 18 H 5.457478 4.809130 3.888338 3.888336 1.099264 19 H 4.949684 4.247713 3.756179 4.460500 3.107492 20 H 4.335556 2.477302 4.460209 3.755750 3.107590 21 H 3.975413 4.107377 2.357099 2.356929 1.099455 22 O 4.570539 4.349325 2.603217 3.494665 1.437777 23 O 3.942099 2.781469 3.494840 2.603478 1.437796 16 17 18 19 20 16 C 0.000000 17 C 1.557391 0.000000 18 H 3.145205 3.144988 0.000000 19 H 1.094584 2.246184 3.637153 0.000000 20 H 2.246347 1.094101 3.637455 2.470879 0.000000 21 H 2.965732 2.965630 1.861064 3.882882 3.882740 22 O 1.444726 2.387684 2.054775 2.016553 3.130708 23 O 2.387800 1.444550 2.054743 3.130439 2.016396 21 22 23 21 H 0.000000 22 O 2.077666 0.000000 23 O 2.077670 2.320761 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9954638 1.1836548 1.0805063 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 389.1795556473 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.003187 -0.000003 0.001542 Rot= 1.000000 0.000004 -0.000536 0.000000 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113053884949 A.U. after 11 cycles NFock= 10 Conv=0.55D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003487677 -0.006516787 0.001903331 2 6 -0.003491698 0.006540213 0.001903285 3 6 0.005375048 -0.000378859 0.004192795 4 6 0.001527166 0.000680069 -0.000120314 5 6 0.001538509 -0.000669972 -0.000107673 6 6 0.005027633 0.000506835 0.004010871 7 1 0.002302726 -0.002070559 -0.000693990 8 1 0.002234815 0.002043273 -0.000663597 9 1 0.001110730 0.000397214 0.000548865 10 1 -0.001986030 -0.000138023 -0.000695419 11 1 -0.001980296 0.000139233 -0.000675693 12 1 0.001104772 -0.000391718 0.000540874 13 1 0.000962099 -0.000506120 -0.000835227 14 1 0.000955262 0.000503723 -0.000831387 15 6 0.000778743 0.000004339 0.001120542 16 6 -0.003983105 -0.002899390 0.002292309 17 6 -0.003563113 0.002791168 0.002692826 18 1 -0.000210976 0.000003571 0.000070218 19 1 -0.001792026 0.001517449 -0.006623975 20 1 -0.001837559 -0.001555444 -0.006832765 21 1 -0.000188669 -0.000001120 0.000026935 22 8 -0.000183263 0.000026119 -0.000615870 23 8 -0.000213091 -0.000025212 -0.000606938 ------------------------------------------------------------------- Cartesian Forces: Max 0.006832765 RMS 0.002432423 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000126824 at pt 19 Maximum DWI gradient std dev = 2.468700315 at pt 13 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.06719 NET REACTION COORDINATE UP TO THIS POINT = 4.67160 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000333 Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041219 -0.707847 -0.680847 2 6 0 2.040362 0.709884 -0.680082 3 6 0 1.129478 1.358582 0.127719 4 6 0 0.721891 0.769333 1.453564 5 6 0 0.722440 -0.771378 1.452590 6 6 0 1.131469 -1.358635 0.126382 7 1 0 2.630424 -1.243778 -1.418305 8 1 0 2.628991 1.247392 -1.416819 9 1 0 0.953610 2.429634 0.030521 10 1 0 1.438824 1.140214 2.216706 11 1 0 1.438969 -1.142724 2.215889 12 1 0 0.956351 -2.429619 0.027539 13 1 0 -0.269810 1.159249 1.757868 14 1 0 -0.269255 -1.162367 1.755617 15 6 0 -2.342891 -0.000803 0.378988 16 6 0 -0.622390 0.693987 -0.986116 17 6 0 -0.622331 -0.692475 -0.987478 18 1 0 -3.384677 -0.000736 0.031711 19 1 0 -0.333067 1.424609 -1.717298 20 1 0 -0.331572 -1.422037 -1.719048 21 1 0 -2.199725 -0.001840 1.467121 22 8 0 -1.678145 1.165205 -0.177515 23 8 0 -1.677642 -1.165565 -0.179689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417732 0.000000 3 C 2.398996 1.379515 0.000000 4 C 2.911769 2.508854 1.507053 0.000000 5 C 2.508938 2.911932 2.541200 1.540711 0.000000 6 C 1.379417 2.399009 2.717219 2.541144 1.506985 7 H 1.085463 2.170240 3.378655 3.992837 3.479311 8 H 2.170274 1.085440 2.155573 3.479177 3.992978 9 H 3.395987 2.154884 1.089738 2.198942 3.510299 10 H 3.489130 2.989718 2.123028 1.110825 2.179739 11 H 2.990469 3.490055 3.273038 2.179748 1.110827 12 H 2.154820 3.395922 3.793478 3.510243 2.198919 13 H 3.843726 3.388573 2.157575 1.108199 2.192048 14 H 3.388397 3.843473 3.310844 2.192047 1.108222 15 C 4.565477 4.565043 3.737434 3.337770 3.338062 16 C 3.025416 2.680329 2.179761 2.786541 3.146927 17 C 2.681186 3.025069 2.918790 3.146824 2.787215 18 H 5.517979 5.517489 4.715353 4.413453 4.413750 19 H 3.355419 2.686971 2.355309 3.405391 3.998080 20 H 2.686646 3.354193 3.643770 3.997168 3.404936 21 H 4.806020 4.805765 3.837752 3.021710 3.021829 22 O 4.194680 3.779839 2.830779 2.928703 3.488610 23 O 3.780290 4.194194 3.787577 3.488424 2.929182 6 7 8 9 10 6 C 0.000000 7 H 2.155485 0.000000 8 H 3.378671 2.491171 0.000000 9 H 3.793654 4.290077 2.509859 0.000000 10 H 3.272334 4.507398 3.824982 2.584074 0.000000 11 H 2.123020 3.825852 4.508367 4.215821 2.282939 12 H 1.089698 2.509822 4.290024 4.859254 4.215322 13 H 3.311355 4.926862 4.299936 2.468676 1.769272 14 H 2.157534 4.299831 4.926572 4.168192 2.903793 15 C 3.738809 5.432229 5.431622 4.110398 4.356661 16 C 2.920091 3.810843 3.326145 2.555348 3.834814 17 C 2.181804 3.327156 3.810317 3.642455 4.227754 18 H 4.716824 6.311033 6.310330 4.972669 5.416838 19 H 3.645610 3.998996 2.982529 2.391753 4.323987 20 H 2.355870 2.982557 3.997765 4.421319 5.018924 21 H 3.838663 5.761809 5.761440 4.233132 3.886542 22 O 3.788938 5.089846 4.482638 2.927147 3.930447 23 O 2.832324 4.483271 5.089198 4.460172 4.557596 11 12 13 14 15 11 H 0.000000 12 H 2.584162 0.000000 13 H 2.903238 4.168630 0.000000 14 H 1.769255 2.468661 2.321617 0.000000 15 C 4.356679 4.111892 2.746760 2.746689 0.000000 16 C 4.227948 3.643739 2.805393 3.329843 2.303555 17 C 3.835785 2.557375 3.330177 2.805357 2.303468 18 H 5.416856 4.974335 3.745341 3.745276 1.098144 19 H 5.020087 4.422909 3.485856 4.331010 3.235059 20 H 4.323952 2.392600 4.330796 3.484912 3.235285 21 H 3.886176 4.234067 2.270954 2.270852 1.097511 22 O 4.557556 4.461544 2.393564 3.337598 1.452983 23 O 3.930976 2.928940 3.337795 2.393527 1.453048 16 17 18 19 20 16 C 0.000000 17 C 1.386462 0.000000 18 H 3.024705 3.024533 0.000000 19 H 1.073380 2.257954 3.795124 0.000000 20 H 2.258168 1.073311 3.795616 2.846647 0.000000 21 H 2.998422 2.998367 1.861321 3.957233 3.957099 22 O 1.410851 2.285117 2.077365 2.060936 3.299001 23 O 2.285129 1.410680 2.077375 3.298655 2.060900 21 22 23 21 H 0.000000 22 O 2.082995 0.000000 23 O 2.082981 2.330772 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8962357 1.0946135 1.0204597 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.2018488712 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= -0.008028 0.000001 -0.003826 Rot= 1.000000 -0.000004 0.000567 -0.000002 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.644631092894E-02 A.U. after 17 cycles NFock= 16 Conv=0.83D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000560675 -0.002828529 0.001070023 2 6 -0.000570215 0.002830379 0.001082666 3 6 0.010310977 0.003174994 0.005065767 4 6 -0.000097177 -0.000035303 -0.000526327 5 6 -0.000097504 0.000035122 -0.000520294 6 6 0.010259681 -0.003165686 0.005037758 7 1 -0.000442856 0.000171082 -0.000421824 8 1 -0.000443150 -0.000171533 -0.000423483 9 1 0.000144469 0.000051892 0.000147592 10 1 -0.000170164 -0.000070265 0.000180629 11 1 -0.000169657 0.000071204 0.000179991 12 1 0.000149726 -0.000056909 0.000150534 13 1 -0.000038158 0.000035885 -0.000273287 14 1 -0.000033647 -0.000035977 -0.000278686 15 6 -0.000792366 -0.000006329 0.000489073 16 6 -0.009082934 -0.002899909 -0.007111295 17 6 -0.009040225 0.002901785 -0.007080531 18 1 -0.000052308 0.000000810 0.000034541 19 1 0.000744628 0.000114318 0.000976322 20 1 0.000743798 -0.000112922 0.000970423 21 1 -0.000024611 0.000002046 0.000014720 22 8 -0.000362482 0.000279552 0.000610338 23 8 -0.000375152 -0.000285708 0.000625350 ------------------------------------------------------------------- Cartesian Forces: Max 0.010310977 RMS 0.002924920 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000017075 at pt 1 Maximum DWI gradient std dev = 0.080634184 at pt 1 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25761 NET REACTION COORDINATE UP TO THIS POINT = 0.25761 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039878 -0.712765 -0.678775 2 6 0 2.039015 0.714801 -0.677996 3 6 0 1.145984 1.363068 0.135058 4 6 0 0.721752 0.769269 1.452869 5 6 0 0.722303 -0.771313 1.451894 6 6 0 1.147901 -1.363101 0.133673 7 1 0 2.622812 -1.241214 -1.426646 8 1 0 2.621368 1.244821 -1.425184 9 1 0 0.956597 2.431392 0.033353 10 1 0 1.435595 1.139051 2.220386 11 1 0 1.435753 -1.141560 2.219548 12 1 0 0.959406 -2.431404 0.030408 13 1 0 -0.270746 1.159660 1.752964 14 1 0 -0.270176 -1.162788 1.750684 15 6 0 -2.344096 -0.000810 0.379685 16 6 0 -0.636530 0.688272 -0.996777 17 6 0 -0.636405 -0.686764 -0.998089 18 1 0 -3.385826 -0.000731 0.032400 19 1 0 -0.318373 1.430720 -1.703411 20 1 0 -0.316915 -1.428097 -1.705208 21 1 0 -2.200226 -0.001815 1.467623 22 8 0 -1.678664 1.165570 -0.176809 23 8 0 -1.678172 -1.165938 -0.178966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.427567 0.000000 3 C 2.402177 1.370697 0.000000 4 C 2.911664 2.505740 1.506385 0.000000 5 C 2.505830 2.911820 2.543452 1.540583 0.000000 6 C 1.370631 2.402200 2.726170 2.543400 1.506338 7 H 1.085533 2.174233 3.376718 3.993454 3.481198 8 H 2.174259 1.085517 2.150604 3.481075 3.993598 9 H 3.400934 2.150426 1.089738 2.198370 3.510623 10 H 3.492781 2.990773 2.117228 1.111482 2.179187 11 H 2.991505 3.493674 3.271425 2.179188 1.111478 12 H 2.150367 3.400881 3.800497 3.510582 2.198350 13 H 3.841656 3.382671 2.160121 1.107933 2.192134 14 H 3.382476 3.841379 3.315978 2.192136 1.107946 15 C 4.565791 4.565353 3.755085 3.338289 3.338579 16 C 3.037630 2.694600 2.216700 2.802188 3.157976 17 C 2.695391 3.037222 2.943254 3.157819 2.802795 18 H 5.518246 5.517749 4.733687 4.413936 4.414237 19 H 3.347500 2.668575 2.351358 3.388433 3.985964 20 H 2.668284 3.346279 3.649281 3.985059 3.388013 21 H 4.805305 4.805037 3.851722 3.022043 3.022177 22 O 4.196150 3.778296 2.848668 2.928294 3.488386 23 O 3.778766 4.195674 3.803990 3.488201 2.928774 6 7 8 9 10 6 C 0.000000 7 H 2.150538 0.000000 8 H 3.376744 2.486035 0.000000 9 H 3.800637 4.289045 2.511324 0.000000 10 H 3.270765 4.513978 3.835027 2.585092 0.000000 11 H 2.117266 3.835853 4.514927 4.216044 2.280611 12 H 1.089709 2.511270 4.288997 4.862798 4.215556 13 H 3.316473 4.924104 4.297931 2.465915 1.769324 14 H 2.160045 4.297786 4.923795 4.168013 2.903229 15 C 3.756382 5.428776 5.428166 4.114624 4.355861 16 C 2.944528 3.811957 3.332744 2.576371 3.853186 17 C 2.218573 3.333703 3.811367 3.650263 4.240916 18 H 4.735081 6.306453 6.305739 4.977134 5.415947 19 H 3.651064 3.983265 2.958725 2.375551 4.307860 20 H 2.351892 2.958804 3.982011 4.420416 5.007178 21 H 3.852594 5.759740 5.759358 4.235937 3.884252 22 O 3.805266 5.085018 4.478282 2.931053 3.930122 23 O 2.850141 4.478933 5.084374 4.464064 4.556908 11 12 13 14 15 11 H 0.000000 12 H 2.585138 0.000000 13 H 2.902663 4.168479 0.000000 14 H 1.769316 2.465889 2.322450 0.000000 15 C 4.355877 4.116176 2.744334 2.744262 0.000000 16 C 4.241154 3.651644 2.813731 3.333044 2.298970 17 C 3.854071 2.578408 3.333359 2.813624 2.298913 18 H 5.415970 4.978877 3.743070 3.743014 1.098093 19 H 5.008311 4.422086 3.467315 4.319650 3.239154 20 H 4.307860 2.376549 4.319441 3.466376 3.239350 21 H 3.883909 4.236952 2.270096 2.270038 1.097410 22 O 4.556859 4.465487 2.388785 3.334714 1.453591 23 O 3.930648 2.932927 3.334908 2.388726 1.453640 16 17 18 19 20 16 C 0.000000 17 C 1.375037 0.000000 18 H 3.015387 3.015272 0.000000 19 H 1.073212 2.254409 3.804124 0.000000 20 H 2.254561 1.073157 3.804585 2.858817 0.000000 21 H 2.999106 2.999071 1.861590 3.955879 3.955755 22 O 1.409328 2.278584 2.078083 2.061846 3.304160 23 O 2.278580 1.409201 2.078092 3.303878 2.061834 21 22 23 21 H 0.000000 22 O 2.083020 0.000000 23 O 2.083022 2.331509 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8913590 1.0908220 1.0172107 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.9752934236 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000119 0.000000 0.000178 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.888532623645E-02 A.U. after 15 cycles NFock= 14 Conv=0.52D-08 -V/T= 0.9998 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214836 -0.003302226 0.001150015 2 6 -0.000214977 0.003300152 0.001156533 3 6 0.015723070 0.005406628 0.008516741 4 6 0.000170957 -0.000003370 -0.000640080 5 6 0.000170305 0.000003385 -0.000645335 6 6 0.015671883 -0.005389491 0.008476670 7 1 -0.000662735 0.000267855 -0.000631842 8 1 -0.000663563 -0.000268581 -0.000633136 9 1 0.000428441 0.000175602 0.000355516 10 1 -0.000348825 -0.000137896 0.000389180 11 1 -0.000347817 0.000136533 0.000386828 12 1 0.000431037 -0.000177801 0.000356769 13 1 -0.000062213 0.000047626 -0.000530495 14 1 -0.000061560 -0.000047287 -0.000530075 15 6 -0.001420116 -0.000004947 0.000848979 16 6 -0.014242265 -0.003073906 -0.011589808 17 6 -0.014192475 0.003076290 -0.011549934 18 1 -0.000093782 -0.000000122 0.000057586 19 1 0.000962516 0.000051326 0.001432400 20 1 0.000959333 -0.000052008 0.001428316 21 1 -0.000061824 0.000000769 0.000047394 22 8 -0.000961792 0.000463163 0.001066554 23 8 -0.000968763 -0.000471695 0.001081222 ------------------------------------------------------------------- Cartesian Forces: Max 0.015723070 RMS 0.004550521 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000047456 at pt 47 Maximum DWI gradient std dev = 0.064116411 at pt 27 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25747 NET REACTION COORDINATE UP TO THIS POINT = 0.51508 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039460 -0.716391 -0.677437 2 6 0 2.038596 0.718423 -0.676652 3 6 0 1.162145 1.368275 0.143354 4 6 0 0.722058 0.769274 1.452402 5 6 0 0.722608 -0.771319 1.451422 6 6 0 1.164012 -1.368292 0.141930 7 1 0 2.615212 -1.238579 -1.435237 8 1 0 2.613760 1.242180 -1.433795 9 1 0 0.963179 2.434326 0.038368 10 1 0 1.430878 1.137427 2.226156 11 1 0 1.431047 -1.139956 2.225284 12 1 0 0.966019 -2.434353 0.035436 13 1 0 -0.272042 1.160003 1.746222 14 1 0 -0.271462 -1.163127 1.743949 15 6 0 -2.345563 -0.000815 0.380515 16 6 0 -0.650956 0.684472 -1.008178 17 6 0 -0.650784 -0.682962 -1.009451 18 1 0 -3.387237 -0.000734 0.033176 19 1 0 -0.305683 1.435904 -1.690763 20 1 0 -0.304265 -1.433261 -1.692587 21 1 0 -2.201087 -0.001807 1.468286 22 8 0 -1.679593 1.165954 -0.175979 23 8 0 -1.679105 -1.166329 -0.178126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.434815 0.000000 3 C 2.406078 1.364874 0.000000 4 C 2.911866 2.503743 1.505353 0.000000 5 C 2.503828 2.912018 2.545996 1.540593 0.000000 6 C 1.364824 2.406107 2.736568 2.545948 1.505319 7 H 1.085555 2.176647 3.376246 3.994241 3.483257 8 H 2.176671 1.085542 2.147204 3.483147 3.994385 9 H 3.405551 2.147579 1.089529 2.197733 3.511517 10 H 3.498267 2.995193 2.112717 1.112051 2.178341 11 H 2.995892 3.499131 3.270774 2.178341 1.112044 12 H 2.147523 3.405508 3.809211 3.511486 2.197714 13 H 3.839013 3.377034 2.160893 1.107807 2.192314 14 H 3.376839 3.838737 3.320411 2.192317 1.107818 15 C 4.567246 4.566810 3.772886 3.339503 3.339789 16 C 3.051253 2.710120 2.254096 2.819010 3.171062 17 C 2.710860 3.050803 2.970395 3.170869 2.819558 18 H 5.519617 5.519121 4.752179 4.415135 4.415433 19 H 3.340493 2.653081 2.350123 3.373445 3.975241 20 H 2.652824 3.339291 3.656452 3.974350 3.373044 21 H 4.805934 4.805664 3.865735 3.023177 3.023314 22 O 4.198338 3.778345 2.866773 2.928637 3.488844 23 O 3.778820 4.197870 3.821030 3.488662 2.929110 6 7 8 9 10 6 C 0.000000 7 H 2.147151 0.000000 8 H 3.376276 2.480759 0.000000 9 H 3.809326 4.288468 2.512548 0.000000 10 H 3.270144 4.522593 3.847782 2.585944 0.000000 11 H 2.112774 3.848557 4.523521 4.216277 2.277383 12 H 1.089508 2.512487 4.288424 4.868680 4.215799 13 H 3.320886 4.920479 4.295011 2.463014 1.769402 14 H 2.160821 4.294858 4.920169 4.168334 2.902246 15 C 3.774127 5.425707 5.425094 4.122469 4.354709 16 C 2.971648 3.814231 3.339246 2.600515 3.872998 17 C 2.255845 3.340169 3.813592 3.663371 4.256323 18 H 4.753515 6.302213 6.301492 4.985545 5.414683 19 H 3.658179 3.968599 2.937126 2.365745 4.294995 20 H 2.350640 2.937256 3.967345 4.422765 4.997570 21 H 3.866574 5.758193 5.757807 4.241697 3.881158 22 O 3.822246 5.080636 4.474461 2.939210 3.930152 23 O 2.868194 4.475120 5.079991 4.471381 4.556298 11 12 13 14 15 11 H 0.000000 12 H 2.585953 0.000000 13 H 2.901693 4.168811 0.000000 14 H 1.769395 2.463005 2.323131 0.000000 15 C 4.354721 4.124046 2.740829 2.740768 0.000000 16 C 4.256589 3.664806 2.820714 3.336440 2.295600 17 C 3.873806 2.602539 3.336721 2.820577 2.295563 18 H 5.414704 4.987318 3.739823 3.739779 1.098057 19 H 4.998671 4.424463 3.448205 4.307363 3.242756 20 H 4.295003 2.366826 4.307141 3.447292 3.242923 21 H 3.880828 4.242747 2.268979 2.268944 1.097324 22 O 4.556245 4.472826 2.382456 3.330702 1.454150 23 O 3.930664 2.941118 3.330880 2.382402 1.454190 16 17 18 19 20 16 C 0.000000 17 C 1.367435 0.000000 18 H 3.006851 3.006773 0.000000 19 H 1.072281 2.252304 3.812068 0.000000 20 H 2.252422 1.072240 3.812493 2.869166 0.000000 21 H 3.001126 3.001099 1.861852 3.954638 3.954506 22 O 1.408004 2.274119 2.078690 2.062783 3.308708 23 O 2.274102 1.407902 2.078696 3.308470 2.062772 21 22 23 21 H 0.000000 22 O 2.083082 0.000000 23 O 2.083087 2.332284 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8852434 1.0863589 1.0134277 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.6762500565 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000112 0.000000 0.000209 Rot= 1.000000 0.000000 0.000018 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.120760760413E-01 A.U. after 15 cycles NFock= 14 Conv=0.28D-08 -V/T= 0.9997 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079788 -0.003333057 0.001229387 2 6 -0.000079434 0.003330678 0.001236529 3 6 0.018438480 0.006190978 0.009972201 4 6 0.000560527 0.000062041 -0.000440977 5 6 0.000558440 -0.000062200 -0.000448955 6 6 0.018381801 -0.006172737 0.009928367 7 1 -0.000701959 0.000271297 -0.000689912 8 1 -0.000702745 -0.000272138 -0.000691475 9 1 0.000743559 0.000328647 0.000544414 10 1 -0.000502269 -0.000174757 0.000562009 11 1 -0.000501041 0.000172650 0.000559049 12 1 0.000745733 -0.000329346 0.000545148 13 1 -0.000091826 0.000027932 -0.000691056 14 1 -0.000091038 -0.000027338 -0.000690174 15 6 -0.001822588 -0.000005477 0.001034114 16 6 -0.016620919 -0.003219625 -0.013694232 17 6 -0.016567916 0.003222251 -0.013651084 18 1 -0.000128843 -0.000000301 0.000074228 19 1 0.000880832 0.000103551 0.001322064 20 1 0.000876998 -0.000103409 0.001318845 21 1 -0.000089461 0.000000665 0.000059082 22 8 -0.001600610 0.000550738 0.001297958 23 8 -0.001605934 -0.000561045 0.001314469 ------------------------------------------------------------------- Cartesian Forces: Max 0.018438480 RMS 0.005314469 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000034464 at pt 35 Maximum DWI gradient std dev = 0.037456607 at pt 28 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25762 NET REACTION COORDINATE UP TO THIS POINT = 0.77270 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039362 -0.719400 -0.676268 2 6 0 2.038498 0.721429 -0.675476 3 6 0 1.178275 1.373530 0.151873 4 6 0 0.722687 0.769325 1.452152 5 6 0 0.723234 -0.771370 1.451164 6 6 0 1.180093 -1.373529 0.150411 7 1 0 2.608818 -1.236260 -1.442472 8 1 0 2.607360 1.239855 -1.441048 9 1 0 0.972049 2.437849 0.044516 10 1 0 1.425602 1.135765 2.232759 11 1 0 1.425781 -1.138316 2.231853 12 1 0 0.974908 -2.437883 0.041589 13 1 0 -0.273341 1.160180 1.738947 14 1 0 -0.272752 -1.163296 1.736683 15 6 0 -2.347185 -0.000820 0.381420 16 6 0 -0.665489 0.681344 -1.019952 17 6 0 -0.665271 -0.679833 -1.021188 18 1 0 -3.388788 -0.000737 0.034007 19 1 0 -0.296892 1.439518 -1.681099 20 1 0 -0.295513 -1.436860 -1.682948 21 1 0 -2.202088 -0.001800 1.468997 22 8 0 -1.680788 1.166324 -0.175108 23 8 0 -1.680302 -1.166706 -0.177244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440830 0.000000 3 C 2.409905 1.360046 0.000000 4 C 2.912062 2.502090 1.504443 0.000000 5 C 2.502171 2.912210 2.548688 1.540695 0.000000 6 C 1.360010 2.409938 2.747060 2.548642 1.504419 7 H 1.085584 2.178554 3.376298 3.994835 3.484921 8 H 2.178575 1.085573 2.144190 3.484824 3.994977 9 H 3.409825 2.145180 1.089417 2.197179 3.512784 10 H 3.504394 3.000858 2.108978 1.112527 2.177469 11 H 3.001523 3.505230 3.270619 2.177469 1.112518 12 H 2.145126 3.409789 3.818428 3.512761 2.197160 13 H 3.835972 3.371430 2.161368 1.107741 2.192456 14 H 3.371238 3.835697 3.324543 2.192459 1.107753 15 C 4.569119 4.568685 3.790831 3.341213 3.341493 16 C 3.065358 2.726135 2.291672 2.836559 3.185175 17 C 2.726825 3.064869 2.998506 3.184948 2.837050 18 H 5.521392 5.520898 4.770803 4.416826 4.417118 19 H 3.335970 2.642153 2.353776 3.362434 3.967336 20 H 2.641930 3.334790 3.665640 3.966464 3.362050 21 H 4.806975 4.806703 3.879846 3.024769 3.024908 22 O 4.200789 3.779072 2.885150 2.929552 3.489805 23 O 3.779551 4.200329 3.838304 3.489627 2.930015 6 7 8 9 10 6 C 0.000000 7 H 2.144149 0.000000 8 H 3.376331 2.476115 0.000000 9 H 3.818521 4.288265 2.513231 0.000000 10 H 3.270016 4.531427 3.860602 2.586415 0.000000 11 H 2.109049 3.861325 4.532331 4.216548 2.274081 12 H 1.089400 2.513165 4.288224 4.875734 4.216078 13 H 3.324996 4.916421 4.291521 2.460596 1.769422 14 H 2.161299 4.291362 4.916111 4.169077 2.901065 15 C 3.792016 5.423546 5.422931 4.132544 4.353528 16 C 2.999737 3.817959 3.346759 2.626772 3.893493 17 C 2.293301 3.347649 3.817276 3.679196 4.272741 18 H 4.772083 6.299030 6.298305 4.996369 5.413362 19 H 3.667308 3.957257 2.920988 2.363180 4.286903 20 H 2.354279 2.921166 3.956007 4.427665 4.991332 21 H 3.880652 5.757201 5.756810 4.249257 3.877824 22 O 3.839460 5.077336 4.471714 2.950009 3.930447 23 O 2.886519 4.472381 5.076690 4.480731 4.555889 11 12 13 14 15 11 H 0.000000 12 H 2.586391 0.000000 13 H 2.900527 4.169557 0.000000 14 H 1.769416 2.460604 2.323477 0.000000 15 C 4.353536 4.134134 2.737084 2.737035 0.000000 16 C 4.273033 3.680672 2.827470 3.340055 2.292878 17 C 3.894225 2.628769 3.340300 2.827306 2.292858 18 H 5.413380 4.998157 3.736383 3.736352 1.098012 19 H 4.992397 4.429376 3.431516 4.296098 3.245344 20 H 4.286916 2.364327 4.295867 3.430631 3.245486 21 H 3.877506 4.250329 2.267848 2.267833 1.097214 22 O 4.555831 4.482185 2.375826 3.326355 1.454659 23 O 3.930942 2.951935 3.326518 2.375778 1.454691 16 17 18 19 20 16 C 0.000000 17 C 1.361177 0.000000 18 H 2.998737 2.998691 0.000000 19 H 1.071358 2.250075 3.817819 0.000000 20 H 2.250163 1.071325 3.818210 2.876380 0.000000 21 H 3.003779 3.003757 1.862109 3.953514 3.953376 22 O 1.407053 2.270555 2.079188 2.063447 3.311968 23 O 2.270526 1.406973 2.079190 3.311768 2.063436 21 22 23 21 H 0.000000 22 O 2.083110 0.000000 23 O 2.083116 2.333030 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8787113 1.0814739 1.0093873 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 382.3382849956 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000081 0.000000 0.000199 Rot= 1.000000 0.000000 0.000024 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155608162706E-01 A.U. after 12 cycles NFock= 11 Conv=0.98D-08 -V/T= 0.9996 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000482793 -0.002583908 0.000909243 2 6 0.000486086 0.002581204 0.000914724 3 6 0.018913889 0.006589341 0.010774635 4 6 0.001054611 0.000130620 -0.000141472 5 6 0.001051088 -0.000130643 -0.000151421 6 6 0.018858728 -0.006570440 0.010729413 7 1 -0.000682493 0.000264864 -0.000724214 8 1 -0.000683302 -0.000265732 -0.000725854 9 1 0.001084263 0.000440572 0.000741093 10 1 -0.000637970 -0.000203721 0.000727054 11 1 -0.000636602 0.000201017 0.000723467 12 1 0.001085689 -0.000441031 0.000741246 13 1 -0.000106854 0.000013963 -0.000850177 14 1 -0.000106005 -0.000013134 -0.000849043 15 6 -0.002113664 -0.000005640 0.001167395 16 6 -0.017468524 -0.002192870 -0.014573821 17 6 -0.017417972 0.002197128 -0.014531646 18 1 -0.000171030 -0.000000445 0.000093493 19 1 0.000748921 0.000185810 0.001069057 20 1 0.000745191 -0.000185680 0.001065667 21 1 -0.000116485 0.000000669 0.000075755 22 8 -0.002183609 0.000540266 0.001398817 23 8 -0.002186748 -0.000552209 0.001416588 ------------------------------------------------------------------- Cartesian Forces: Max 0.018913889 RMS 0.005547598 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000021021 at pt 35 Maximum DWI gradient std dev = 0.030002707 at pt 29 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25763 NET REACTION COORDINATE UP TO THIS POINT = 1.03033 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.039773 -0.721499 -0.675599 2 6 0 2.038912 0.723526 -0.674802 3 6 0 1.193920 1.378878 0.160708 4 6 0 0.723716 0.769427 1.452180 5 6 0 0.724261 -0.771472 1.451184 6 6 0 1.195694 -1.378862 0.159209 7 1 0 2.601649 -1.233729 -1.450753 8 1 0 2.600184 1.237316 -1.449349 9 1 0 0.984887 2.442421 0.053034 10 1 0 1.418567 1.133853 2.241434 11 1 0 1.418759 -1.136434 2.240486 12 1 0 0.987762 -2.442463 0.050109 13 1 0 -0.275092 1.160220 1.729597 14 1 0 -0.274492 -1.163328 1.727343 15 6 0 -2.349016 -0.000825 0.382383 16 6 0 -0.679846 0.679475 -1.031862 17 6 0 -0.679589 -0.677961 -1.033065 18 1 0 -3.390707 -0.000743 0.035114 19 1 0 -0.288673 1.443611 -1.671965 20 1 0 -0.287334 -1.440938 -1.673842 21 1 0 -2.203388 -0.001793 1.469814 22 8 0 -1.682343 1.166653 -0.174262 23 8 0 -1.681859 -1.167042 -0.176386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.445025 0.000000 3 C 2.413806 1.357046 0.000000 4 C 2.912440 2.501180 1.503470 0.000000 5 C 2.501254 2.912583 2.551453 1.540899 0.000000 6 C 1.357019 2.413840 2.757741 2.551408 1.503452 7 H 1.085794 2.179362 3.377014 3.995784 3.487048 8 H 2.179382 1.085785 2.142406 3.486965 3.995924 9 H 3.413807 2.143668 1.089226 2.196527 3.514521 10 H 3.512450 3.009589 2.107112 1.112900 2.176424 11 H 3.010212 3.513253 3.271517 2.176423 1.112890 12 H 2.143618 3.413780 3.828496 3.514507 2.196510 13 H 3.832027 3.365479 2.160375 1.107835 2.192637 14 H 3.365288 3.831756 3.327670 2.192641 1.107845 15 C 4.571670 4.571240 3.808559 3.343567 3.343840 16 C 3.079932 2.742458 2.328603 2.854565 3.200356 17 C 2.743102 3.079410 3.027494 3.200100 2.855001 18 H 5.524012 5.523523 4.789356 4.419244 4.419529 19 H 3.331982 2.632586 2.358170 3.352572 3.960642 20 H 2.632396 3.330826 3.675739 3.959792 3.352208 21 H 4.808865 4.808594 3.893805 3.027050 3.027190 22 O 4.203642 3.780825 2.903470 2.931250 3.491439 23 O 3.781304 4.203189 3.855574 3.491265 2.931701 6 7 8 9 10 6 C 0.000000 7 H 2.142371 0.000000 8 H 3.377046 2.471046 0.000000 9 H 3.828566 4.288283 2.513686 0.000000 10 H 3.270943 4.542838 3.876700 2.586411 0.000000 11 H 2.107188 3.877362 4.543714 4.216800 2.270288 12 H 1.089214 2.513614 4.288246 4.884886 4.216342 13 H 3.328102 4.911340 4.287057 2.458140 1.769506 14 H 2.160311 4.286891 4.911031 4.170225 2.899617 15 C 3.809693 5.421211 5.420592 4.146425 4.351810 16 C 3.028705 3.821523 3.353220 2.656373 3.914622 17 C 2.330121 3.354083 3.820797 3.699578 4.290370 18 H 4.790582 6.295744 6.295013 5.011506 5.411494 19 H 3.677349 3.946017 2.904757 2.365418 4.280807 20 H 2.358665 2.904984 3.944769 4.436342 4.986886 21 H 3.894581 5.756367 5.755972 4.259877 3.873454 22 O 3.856675 5.073841 4.468879 2.965361 3.930942 23 O 2.904789 4.469552 5.073191 4.493595 4.555503 11 12 13 14 15 11 H 0.000000 12 H 2.586353 0.000000 13 H 2.899097 4.170708 0.000000 14 H 1.769502 2.458167 2.323549 0.000000 15 C 4.351815 4.148023 2.732064 2.732029 0.000000 16 C 4.290680 3.701091 2.832066 3.342671 2.291075 17 C 3.915278 2.658344 3.342877 2.831879 2.291068 18 H 5.411509 5.013303 3.731777 3.731761 1.098050 19 H 4.987909 4.438062 3.413374 4.283880 3.248347 20 H 4.280822 2.366628 4.283640 3.412520 3.248465 21 H 3.873151 4.260971 2.266293 2.266302 1.097139 22 O 4.555442 4.495055 2.367504 3.320686 1.455098 23 O 3.931417 2.967300 3.320830 2.367463 1.455124 16 17 18 19 20 16 C 0.000000 17 C 1.357437 0.000000 18 H 2.991638 2.991620 0.000000 19 H 1.070818 2.249906 3.823988 0.000000 20 H 2.249968 1.070791 3.824345 2.884550 0.000000 21 H 3.007273 3.007253 1.862281 3.952986 3.952844 22 O 1.406350 2.268404 2.079701 2.064495 3.315769 23 O 2.268368 1.406287 2.079699 3.315604 2.064483 21 22 23 21 H 0.000000 22 O 2.083204 0.000000 23 O 2.083212 2.333697 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8715751 1.0762220 1.0050994 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.9577012868 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000090 0.000000 0.000230 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.190992408269E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9995 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000466393 -0.002351568 0.000848699 2 6 0.000470093 0.002348609 0.000854247 3 6 0.019054562 0.006148494 0.010577559 4 6 0.001409927 0.000175076 0.000223427 5 6 0.001405466 -0.000175040 0.000211747 6 6 0.019001985 -0.006130841 0.010535035 7 1 -0.000603683 0.000228976 -0.000578716 8 1 -0.000604539 -0.000229994 -0.000580015 9 1 0.001323906 0.000518827 0.000852596 10 1 -0.000729810 -0.000181630 0.000765876 11 1 -0.000728303 0.000178681 0.000762463 12 1 0.001324486 -0.000518231 0.000852130 13 1 -0.000108218 -0.000027733 -0.000896024 14 1 -0.000107465 0.000028682 -0.000894779 15 6 -0.002295607 -0.000005359 0.001176716 16 6 -0.017201285 -0.002099585 -0.014526744 17 6 -0.017156587 0.002105736 -0.014486683 18 1 -0.000172206 -0.000000556 0.000105686 19 1 0.000351416 0.000054246 0.000760383 20 1 0.000348328 -0.000054772 0.000757179 21 1 -0.000124188 0.000000554 0.000068683 22 8 -0.002661971 0.000455882 0.001295879 23 8 -0.002662698 -0.000468455 0.001314656 ------------------------------------------------------------------- Cartesian Forces: Max 0.019054562 RMS 0.005512162 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013833 at pt 46 Maximum DWI gradient std dev = 0.022816518 at pt 29 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25764 NET REACTION COORDINATE UP TO THIS POINT = 1.28797 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.040182 -0.723622 -0.674685 2 6 0 2.039324 0.725646 -0.673883 3 6 0 1.209977 1.383921 0.169438 4 6 0 0.725027 0.769542 1.452442 5 6 0 0.725567 -0.771587 1.451437 6 6 0 1.211707 -1.383889 0.167905 7 1 0 2.597908 -1.232205 -1.455038 8 1 0 2.596439 1.235785 -1.453644 9 1 0 0.998044 2.446834 0.061207 10 1 0 1.412477 1.132542 2.249113 11 1 0 1.412678 -1.135150 2.248131 12 1 0 1.000914 -2.446874 0.058274 13 1 0 -0.276212 1.159949 1.721626 14 1 0 -0.275604 -1.163047 1.719382 15 6 0 -2.350959 -0.000829 0.383386 16 6 0 -0.694463 0.677383 -1.044051 17 6 0 -0.694171 -0.675864 -1.045222 18 1 0 -3.392576 -0.000748 0.036132 19 1 0 -0.287878 1.444328 -1.668892 20 1 0 -0.286567 -1.441653 -1.670789 21 1 0 -2.204567 -0.001789 1.470567 22 8 0 -1.684100 1.166938 -0.173439 23 8 0 -1.683615 -1.167335 -0.175552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449269 0.000000 3 C 2.417338 1.353637 0.000000 4 C 2.912703 2.500112 1.502910 0.000000 5 C 2.500181 2.912841 2.554288 1.541129 0.000000 6 C 1.353617 2.417374 2.767811 2.554243 1.502897 7 H 1.085664 2.180688 3.377779 3.996012 3.487897 8 H 2.180706 1.085655 2.139770 3.487822 3.996148 9 H 3.417511 2.141754 1.089226 2.196220 3.516421 10 H 3.519652 3.017019 2.104577 1.113123 2.175739 11 H 3.017609 3.520427 3.272272 2.175737 1.113113 12 H 2.141706 3.417489 3.838106 3.516412 2.196203 13 H 3.828293 3.359879 2.160603 1.107861 2.192577 14 H 3.359689 3.828024 3.331114 2.192582 1.107872 15 C 4.574282 4.573856 3.826692 3.346347 3.346612 16 C 3.094759 2.759157 2.366146 2.873312 3.216125 17 C 2.759758 3.094207 3.056778 3.215843 2.873695 18 H 5.526542 5.526057 4.808178 4.421983 4.422260 19 H 3.332914 2.631048 2.372062 3.350230 3.959015 20 H 2.630884 3.331782 3.689167 3.958191 3.349880 21 H 4.810513 4.810242 3.907971 3.029488 3.029627 22 O 4.206630 3.782732 2.922384 2.933480 3.493507 23 O 3.783210 4.206184 3.873087 3.493338 2.933916 6 7 8 9 10 6 C 0.000000 7 H 2.139744 0.000000 8 H 3.377809 2.467991 0.000000 9 H 3.838160 4.288810 2.513221 0.000000 10 H 3.271722 4.551704 3.888809 2.585740 0.000000 11 H 2.104662 3.889428 4.552555 4.217246 2.267692 12 H 1.089216 2.513150 4.288773 4.893710 4.216798 13 H 3.331526 4.906542 4.282548 2.456988 1.769369 14 H 2.160543 4.282382 4.906233 4.171685 2.898269 15 C 3.827777 5.421012 5.420391 4.160609 4.350738 16 C 3.057968 3.828204 3.362977 2.686472 3.935899 17 C 2.367561 3.363814 3.827444 3.720083 4.308241 18 H 4.809352 6.294917 6.294184 5.026811 5.410191 19 H 3.690717 3.941741 2.899845 2.377362 4.282427 20 H 2.372542 2.900105 3.940501 4.446388 4.987872 21 H 3.908715 5.756461 5.756062 4.270686 3.869864 22 O 3.874136 5.072866 4.468408 2.981121 3.931759 23 O 2.923653 4.469086 5.072215 4.506614 4.555680 11 12 13 14 15 11 H 0.000000 12 H 2.585662 0.000000 13 H 2.897764 4.172166 0.000000 14 H 1.769364 2.457029 2.322997 0.000000 15 C 4.350738 4.162197 2.728161 2.728137 0.000000 16 C 4.308571 3.721614 2.838445 3.346518 2.289438 17 C 3.936487 2.688399 3.346692 2.838235 2.289441 18 H 5.410201 5.028596 3.728248 3.728241 1.097977 19 H 4.988854 4.448094 3.402443 4.275389 3.249097 20 H 4.282442 2.378599 4.275152 3.401617 3.249204 21 H 3.869570 4.271782 2.265219 2.265243 1.096993 22 O 4.555616 4.508062 2.360819 3.315940 1.455484 23 O 3.932213 2.983050 3.316070 2.360781 1.455505 16 17 18 19 20 16 C 0.000000 17 C 1.353248 0.000000 18 H 2.984371 2.984376 0.000000 19 H 1.069553 2.247055 3.825508 0.000000 20 H 2.247108 1.069537 3.825844 2.885982 0.000000 21 H 3.010812 3.010791 1.862517 3.952360 3.952221 22 O 1.406061 2.266249 2.079977 2.064646 3.316610 23 O 2.266208 1.406012 2.079972 3.316464 2.064638 21 22 23 21 H 0.000000 22 O 2.083162 0.000000 23 O 2.083169 2.334274 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8645099 1.0705795 1.0006260 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.5543877864 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000026 0.000000 0.000156 Rot= 1.000000 0.000000 0.000032 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.225477804869E-01 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 0.9994 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001262742 -0.001055695 0.000365542 2 6 0.001269082 0.001053200 0.000369785 3 6 0.017355541 0.006025405 0.010589557 4 6 0.001920740 0.000219236 0.000499359 5 6 0.001915390 -0.000218716 0.000487532 6 6 0.017309030 -0.006009635 0.010549562 7 1 -0.000531228 0.000207561 -0.000700572 8 1 -0.000531761 -0.000208216 -0.000702218 9 1 0.001630059 0.000561880 0.001039472 10 1 -0.000802728 -0.000202235 0.000928052 11 1 -0.000801406 0.000198916 0.000923801 12 1 0.001630145 -0.000561559 0.001038721 13 1 -0.000095364 -0.000018698 -0.001048787 14 1 -0.000094566 0.000019893 -0.001047621 15 6 -0.002392402 -0.000005149 0.001238172 16 6 -0.016764015 -0.000495201 -0.013975141 17 6 -0.016725385 0.000500154 -0.013942196 18 1 -0.000240888 -0.000000659 0.000132408 19 1 0.000416507 0.000383236 0.000391264 20 1 0.000412793 -0.000381329 0.000389095 21 1 -0.000145694 0.000000699 0.000097628 22 8 -0.002999274 0.000335196 0.001178793 23 8 -0.002997317 -0.000348285 0.001197793 ------------------------------------------------------------------- Cartesian Forces: Max 0.017355541 RMS 0.005255288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009866 at pt 33 Maximum DWI gradient std dev = 0.038788225 at pt 59 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25748 NET REACTION COORDINATE UP TO THIS POINT = 1.54546 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041339 -0.723989 -0.675014 2 6 0 2.040487 0.726011 -0.674209 3 6 0 1.224222 1.388889 0.178402 4 6 0 0.726854 0.769713 1.453038 5 6 0 0.727390 -0.771758 1.452021 6 6 0 1.225915 -1.388844 0.176835 7 1 0 2.587922 -1.228885 -1.466832 8 1 0 2.586442 1.232454 -1.465467 9 1 0 1.021316 2.453854 0.076039 10 1 0 1.400644 1.130240 2.262837 11 1 0 1.400866 -1.132892 2.261793 12 1 0 1.024201 -2.453901 0.073104 13 1 0 -0.279199 1.159675 1.706568 14 1 0 -0.278575 -1.162757 1.704339 15 6 0 -2.353170 -0.000833 0.384428 16 6 0 -0.707907 0.677723 -1.055468 17 6 0 -0.707586 -0.676198 -1.056613 18 1 0 -3.395445 -0.000758 0.038161 19 1 0 -0.279072 1.450714 -1.659508 20 1 0 -0.277813 -1.448015 -1.661443 21 1 0 -2.206523 -0.001777 1.471636 22 8 0 -1.686329 1.167083 -0.172837 23 8 0 -1.685842 -1.167489 -0.174936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450001 0.000000 3 C 2.420796 1.353751 0.000000 4 C 2.913352 2.500545 1.501816 0.000000 5 C 2.500604 2.913485 2.556823 1.541471 0.000000 6 C 1.353733 2.420830 2.777734 2.556781 1.501807 7 H 1.086577 2.179348 3.379233 3.997951 3.491454 8 H 2.179363 1.086572 2.140658 3.491399 3.998084 9 H 3.420997 2.141734 1.088945 2.195260 3.519133 10 H 3.532651 3.032992 2.107817 1.113439 2.174463 11 H 3.033519 3.533376 3.275836 2.174462 1.113426 12 H 2.141692 3.420988 3.849432 3.519136 2.195248 13 H 3.821651 3.352180 2.155947 1.108373 2.192817 14 H 3.351989 3.821385 3.331333 2.192825 1.108381 15 C 4.577890 4.577471 3.843372 3.349958 3.350213 16 C 3.109324 2.775133 2.400274 2.891298 3.232425 17 C 2.775696 3.108750 3.085730 3.232124 2.891631 18 H 5.530850 5.530373 4.826190 4.425930 4.426196 19 H 3.329094 2.622282 2.375211 3.341197 3.953980 20 H 2.622159 3.327992 3.699886 3.953184 3.340870 21 H 4.813940 4.813670 3.921277 3.033190 3.033331 22 O 4.209969 3.786169 2.940047 2.936806 3.496471 23 O 3.786640 4.209530 3.889523 3.496306 2.937223 6 7 8 9 10 6 C 0.000000 7 H 2.140629 0.000000 8 H 3.379259 2.461339 0.000000 9 H 3.849462 4.289204 2.513499 0.000000 10 H 3.275320 4.570069 3.913670 2.584170 0.000000 11 H 2.107882 3.914200 4.570877 4.217385 2.263132 12 H 1.088942 2.513423 4.289173 4.907757 4.216954 13 H 3.331727 4.898579 4.275395 2.454561 1.769795 14 H 2.155893 4.275220 4.898267 4.173842 2.896469 15 C 3.844414 5.417534 5.416906 4.184227 4.347283 16 C 3.086899 3.829735 3.365793 2.724915 3.957513 17 C 2.401600 3.366618 3.828934 3.750897 4.327424 18 H 4.827317 6.290786 6.290046 5.053151 5.406553 19 H 3.701383 3.928999 2.880357 2.389440 4.278895 20 H 2.375703 2.880682 3.927757 4.464433 4.986440 21 H 3.922002 5.755614 5.755207 4.289144 3.862527 22 O 3.890527 5.067969 4.464497 3.008166 3.932337 23 O 2.941270 4.465179 5.067307 4.528335 4.555073 11 12 13 14 15 11 H 0.000000 12 H 2.584047 0.000000 13 H 2.895990 4.174324 0.000000 14 H 1.769793 2.454629 2.322433 0.000000 15 C 4.347280 4.185821 2.719594 2.719591 0.000000 16 C 4.327756 3.752458 2.836355 3.344880 2.289242 17 C 3.958024 2.726825 3.345013 2.836131 2.289249 18 H 5.406558 5.054939 3.720373 3.720386 1.098289 19 H 4.987365 4.466148 3.378635 4.259776 3.253697 20 H 4.278907 2.390753 4.259524 3.377848 3.253771 21 H 3.862256 4.290265 2.262463 2.262523 1.097054 22 O 4.555006 4.529788 2.347815 3.306617 1.455764 23 O 3.932761 3.010102 3.306719 2.347785 1.455782 16 17 18 19 20 16 C 0.000000 17 C 1.353922 0.000000 18 H 2.979802 2.979822 0.000000 19 H 1.070644 2.251857 3.834140 0.000000 20 H 2.251877 1.070619 3.834428 2.898729 0.000000 21 H 3.015596 3.015575 1.862360 3.953335 3.953189 22 O 1.405638 2.266425 2.080733 2.066642 3.322439 23 O 2.266385 1.405598 2.080725 3.322339 2.066626 21 22 23 21 H 0.000000 22 O 2.083537 0.000000 23 O 2.083553 2.334573 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8567673 1.0649186 0.9961324 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 381.1181822520 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000147 0.000000 0.000337 Rot= 1.000000 0.000000 0.000065 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.257810806678E-01 A.U. after 12 cycles NFock= 11 Conv=0.99D-08 -V/T= 0.9993 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000267509 -0.002785661 0.000971049 2 6 -0.000265348 0.002781641 0.000978033 3 6 0.018826173 0.004381395 0.009055490 4 6 0.001704741 0.000181849 0.000889441 5 6 0.001699518 -0.000181873 0.000875477 6 6 0.018781238 -0.004367703 0.009021936 7 1 -0.000415311 0.000151191 -0.000054903 8 1 -0.000416290 -0.000152605 -0.000054732 9 1 0.001467697 0.000489457 0.000857087 10 1 -0.000815548 -0.000058452 0.000512186 11 1 -0.000813631 0.000055818 0.000510763 12 1 0.001466855 -0.000486294 0.000855829 13 1 -0.000061858 -0.000138939 -0.000778143 14 1 -0.000061692 0.000139902 -0.000776901 15 6 -0.002477779 -0.000004378 0.001020451 16 6 -0.015217499 -0.003096715 -0.013097080 17 6 -0.015189151 0.003108111 -0.013063092 18 1 -0.000095423 -0.000000639 0.000116804 19 1 -0.000579936 -0.000482232 0.000288943 20 1 -0.000579958 0.000477742 0.000285358 21 1 -0.000092062 0.000000222 0.000013647 22 8 -0.003300330 0.000191656 0.000776010 23 8 -0.003296899 -0.000203495 0.000796345 ------------------------------------------------------------------- Cartesian Forces: Max 0.018826173 RMS 0.005105899 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000028080 at pt 28 Maximum DWI gradient std dev = 0.091511527 at pt 29 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25673 NET REACTION COORDINATE UP TO THIS POINT = 1.80218 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.041413 -0.726762 -0.673472 2 6 0 2.040563 0.728780 -0.672660 3 6 0 1.241315 1.393073 0.186687 4 6 0 0.728457 0.769781 1.453660 5 6 0 0.728988 -0.771826 1.452633 6 6 0 1.242969 -1.393014 0.185091 7 1 0 2.589974 -1.229168 -1.464047 8 1 0 2.588497 1.232734 -1.462673 9 1 0 1.034418 2.457419 0.083253 10 1 0 1.396336 1.130542 2.267891 11 1 0 1.396557 -1.133214 2.266831 12 1 0 1.037269 -2.457450 0.080295 13 1 0 -0.279192 1.158709 1.701280 14 1 0 -0.278568 -1.161780 1.699057 15 6 0 -2.355285 -0.000837 0.385432 16 6 0 -0.722813 0.674415 -1.067741 17 6 0 -0.722465 -0.672884 -1.068858 18 1 0 -3.397194 -0.000764 0.039116 19 1 0 -0.290552 1.445527 -1.666154 20 1 0 -0.289293 -1.442848 -1.668093 21 1 0 -2.207296 -0.001779 1.472172 22 8 0 -1.688389 1.167257 -0.172191 23 8 0 -1.687900 -1.167671 -0.174278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455542 0.000000 3 C 2.423578 1.348540 0.000000 4 C 2.913449 2.498908 1.502244 0.000000 5 C 2.498963 2.913575 2.559666 1.541607 0.000000 6 C 1.348531 2.423613 2.786088 2.559624 1.502237 7 H 1.085514 2.182134 3.379342 3.996757 3.489908 8 H 2.182147 1.085505 2.135648 3.489853 3.996879 9 H 3.424278 2.138206 1.089191 2.195392 3.520868 10 H 3.537983 3.036986 2.103418 1.113186 2.174627 11 H 3.037504 3.538696 3.276160 2.174625 1.113179 12 H 2.138166 3.424267 3.857393 3.520869 2.195376 13 H 3.818332 3.346893 2.158903 1.108123 2.192081 14 H 3.346707 3.818066 3.335354 2.192087 1.108133 15 C 4.580305 4.579888 3.862385 3.353271 3.353518 16 C 3.124050 2.792005 2.438823 2.910797 3.248327 17 C 2.792535 3.123453 3.114643 3.248007 2.911086 18 H 5.532928 5.532455 4.845650 4.428958 4.429215 19 H 3.338010 2.633411 2.404659 3.350858 3.960170 20 H 2.633294 3.336927 3.718255 3.959405 3.350538 21 H 4.814657 4.814388 3.935862 3.035506 3.035642 22 O 4.213077 3.787851 2.960229 2.939817 3.499116 23 O 3.788320 4.212641 3.907430 3.498954 2.940218 6 7 8 9 10 6 C 0.000000 7 H 2.135632 0.000000 8 H 3.379367 2.461903 0.000000 9 H 3.857421 4.290084 2.510956 0.000000 10 H 3.275655 4.573879 3.917754 2.581517 0.000000 11 H 2.103504 3.918279 4.574673 4.218033 2.263756 12 H 1.089183 2.510890 4.290049 4.914871 4.217605 13 H 3.335730 4.894218 4.270798 2.455652 1.768965 14 H 2.158851 4.270633 4.893904 4.175327 2.895448 15 C 3.863382 5.420790 5.420163 4.198145 4.347221 16 C 3.115790 3.841256 3.381192 2.755313 3.978101 17 C 2.440062 3.381994 3.840434 3.769985 4.344601 18 H 4.846729 6.294018 6.293280 5.067918 5.406036 19 H 3.719692 3.936022 2.894064 2.416588 4.292030 20 H 2.405120 2.894387 3.934795 4.475657 4.995564 21 H 3.936553 5.756881 5.756472 4.299472 3.860244 22 O 3.908389 5.071109 4.467816 3.023813 3.933304 23 O 2.961405 4.468500 5.070451 4.540772 4.556148 11 12 13 14 15 11 H 0.000000 12 H 2.581401 0.000000 13 H 2.894978 4.175796 0.000000 14 H 1.768962 2.455723 2.320490 0.000000 15 C 4.347213 4.199699 2.717750 2.717747 0.000000 16 C 4.344954 3.771532 2.845842 3.350244 2.287497 17 C 3.978565 2.757153 3.350356 2.845596 2.287511 18 H 5.406034 5.069661 3.718750 3.718762 1.097957 19 H 4.996460 4.477323 3.379646 4.257092 3.250246 20 H 4.292039 2.417860 4.256863 3.378878 3.250336 21 H 3.859972 4.300563 2.262036 2.262094 1.096771 22 O 4.556083 4.542187 2.344313 3.303571 1.456069 23 O 3.933710 3.025703 3.303668 2.344277 1.456083 16 17 18 19 20 16 C 0.000000 17 C 1.347299 0.000000 18 H 2.972089 2.972124 0.000000 19 H 1.067502 2.242983 3.827653 0.000000 20 H 2.243026 1.067505 3.827952 2.888376 0.000000 21 H 3.018624 3.018599 1.862662 3.951923 3.951795 22 O 1.406144 2.263435 2.080610 2.064778 3.317807 23 O 2.263394 1.406112 2.080600 3.317692 2.064778 21 22 23 21 H 0.000000 22 O 2.083229 0.000000 23 O 2.083237 2.334929 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8504110 1.0588024 0.9914795 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.7102929840 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= -0.000071 0.000000 0.000049 Rot= 1.000000 0.000000 0.000030 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.288787670026E-01 A.U. after 13 cycles NFock= 12 Conv=0.49D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002390366 0.001235852 -0.000674775 2 6 0.002400268 -0.001237395 -0.000672753 3 6 0.013869632 0.005400929 0.010374654 4 6 0.002555461 0.000257505 0.000846375 5 6 0.002549494 -0.000256279 0.000835453 6 6 0.013835899 -0.005390198 0.010340998 7 1 -0.000299477 0.000120386 -0.000796409 8 1 -0.000299313 -0.000120158 -0.000798377 9 1 0.001892048 0.000578148 0.001202669 10 1 -0.000807932 -0.000174160 0.001018580 11 1 -0.000807261 0.000170928 0.001013670 12 1 0.001891204 -0.000578335 0.001201446 13 1 -0.000066467 -0.000000336 -0.001142585 14 1 -0.000065688 0.000001815 -0.001141751 15 6 -0.002475464 -0.000004428 0.001248711 16 6 -0.015089652 0.002337106 -0.011959170 17 6 -0.015062494 -0.002336243 -0.011942370 18 1 -0.000306955 -0.000000705 0.000159240 19 1 0.000453337 0.000897141 -0.000326774 20 1 0.000448394 -0.000890191 -0.000326102 21 1 -0.000143981 0.000000785 0.000120433 22 8 -0.003434082 0.000011484 0.000700009 23 8 -0.003427339 -0.000023650 0.000718827 ------------------------------------------------------------------- Cartesian Forces: Max 0.015089652 RMS 0.004647887 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000053637 at pt 27 Maximum DWI gradient std dev = 0.104656186 at pt 59 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25658 NET REACTION COORDINATE UP TO THIS POINT = 2.05876 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043369 -0.725254 -0.675018 2 6 0 2.042529 0.727270 -0.674205 3 6 0 1.253837 1.397517 0.195898 4 6 0 0.731115 0.770006 1.454804 5 6 0 0.731640 -0.772049 1.453764 6 6 0 1.255462 -1.397449 0.194272 7 1 0 2.580295 -1.225870 -1.476654 8 1 0 2.578807 1.229425 -1.475309 9 1 0 1.069368 2.467019 0.104980 10 1 0 1.380261 1.128422 2.285863 11 1 0 1.380505 -1.131153 2.284726 12 1 0 1.072216 -2.467049 0.102008 13 1 0 -0.282901 1.158019 1.681181 14 1 0 -0.282259 -1.161065 1.678973 15 6 0 -2.357851 -0.000841 0.386529 16 6 0 -0.735256 0.677316 -1.078190 17 6 0 -0.734889 -0.675779 -1.079291 18 1 0 -3.401145 -0.000778 0.042312 19 1 0 -0.285908 1.453099 -1.661595 20 1 0 -0.284715 -1.450383 -1.663578 21 1 0 -2.209620 -0.001764 1.473450 22 8 0 -1.691296 1.167178 -0.172009 23 8 0 -1.690799 -1.167601 -0.174080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.452524 0.000000 3 C 2.426522 1.352163 0.000000 4 C 2.914438 2.500862 1.500617 0.000000 5 C 2.500906 2.914556 2.561627 1.542055 0.000000 6 C 1.352149 2.426553 2.794967 2.561589 1.500611 7 H 1.086981 2.178962 3.382171 3.999554 3.494400 8 H 2.178974 1.086978 2.139330 3.494365 3.999673 9 H 3.427489 2.140303 1.089096 2.194606 3.524889 10 H 3.555649 3.059660 2.111006 1.113782 2.173680 11 H 3.060102 3.556302 3.282288 2.173679 1.113768 12 H 2.140271 3.427491 3.869971 3.524902 2.194599 13 H 3.809189 3.337815 2.150579 1.109067 2.192299 14 H 3.337626 3.808923 3.332484 2.192308 1.109074 15 C 4.585018 4.584609 3.877633 3.358144 3.358379 16 C 3.138552 2.807452 2.469511 2.928292 3.265461 17 C 2.807953 3.137943 3.143198 3.265134 2.928540 18 H 5.539148 5.538685 4.862888 4.434503 4.434746 19 H 3.338276 2.631232 2.413335 3.348566 3.961331 20 H 2.631167 3.337229 3.733006 3.960599 3.348274 21 H 4.819467 4.819199 3.947868 3.040379 3.040516 22 O 4.216875 3.793041 2.976948 2.944884 3.503478 23 O 3.793497 4.216444 3.922703 3.503320 2.945259 6 7 8 9 10 6 C 0.000000 7 H 2.139303 0.000000 8 H 3.382190 2.455296 0.000000 9 H 3.869977 4.292074 2.511446 0.000000 10 H 3.281821 4.597750 3.948813 2.577741 0.000000 11 H 2.111053 3.949234 4.598490 4.218405 2.259575 12 H 1.089099 2.511375 4.292047 4.934070 4.218000 13 H 3.332848 4.883927 4.261209 2.454898 1.769922 14 H 2.150535 4.261033 4.883609 4.179396 2.893794 15 C 3.878596 5.418250 5.417618 4.232663 4.342371 16 C 3.144324 3.843666 3.383126 2.803497 3.999470 17 C 2.470682 3.383924 3.842813 3.812482 4.365004 18 H 4.863926 6.291719 6.290978 5.106803 5.400968 19 H 3.734392 3.927620 2.879467 2.446547 4.296970 20 H 2.413826 2.879866 3.926395 4.506371 5.002046 21 H 3.948547 5.757155 5.756739 4.326588 3.850270 22 O 3.923628 5.067076 4.465002 3.063914 3.934094 23 O 2.978082 4.465685 5.066406 4.572402 4.555705 11 12 13 14 15 11 H 0.000000 12 H 2.577580 0.000000 13 H 2.893353 4.179862 0.000000 14 H 1.769920 2.454998 2.319085 0.000000 15 C 4.342356 4.234205 2.706381 2.706402 0.000000 16 C 4.365342 3.814034 2.837222 3.344668 2.288693 17 C 3.999859 2.805307 3.344744 2.836970 2.288706 18 H 5.400958 5.108524 3.708388 3.708419 1.098612 19 H 5.002873 4.508032 3.355776 4.241846 3.256025 20 H 4.296973 2.447891 4.241601 3.355050 3.256072 21 H 3.850024 4.327693 2.258427 2.258526 1.096982 22 O 4.555637 4.573805 2.327653 3.291236 1.456204 23 O 3.934459 3.065786 3.291303 2.327624 1.456217 16 17 18 19 20 16 C 0.000000 17 C 1.353095 0.000000 18 H 2.970236 2.970277 0.000000 19 H 1.069632 2.252283 3.836894 0.000000 20 H 2.252281 1.069607 3.837128 2.903483 0.000000 21 H 3.024197 3.024172 1.862227 3.955477 3.955338 22 O 1.405397 2.265914 2.081739 2.067784 3.324887 23 O 2.265877 1.405369 2.081726 3.324829 2.067763 21 22 23 21 H 0.000000 22 O 2.083895 0.000000 23 O 2.083915 2.334780 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8421298 1.0527017 0.9867535 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 380.2039484788 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000201 0.000000 0.000390 Rot= 1.000000 0.000000 0.000099 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.316603161235E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 0.9992 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001194863 -0.003620135 0.001556453 2 6 -0.001195310 0.003615100 0.001566993 3 6 0.018083598 0.002525425 0.006962716 4 6 0.001665279 0.000120772 0.001342897 5 6 0.001660116 -0.000120964 0.001328685 6 6 0.018045405 -0.002515310 0.006939053 7 1 -0.000288282 0.000076861 0.000183477 8 1 -0.000289038 -0.000078162 0.000184482 9 1 0.001260272 0.000155139 0.000701201 10 1 -0.000809340 0.000007111 0.000088229 11 1 -0.000807081 -0.000008966 0.000089077 12 1 0.001259309 -0.000150616 0.000700450 13 1 -0.000010352 -0.000198294 -0.000562237 14 1 -0.000010719 0.000199005 -0.000561403 15 6 -0.002449940 -0.000003625 0.000823948 16 6 -0.013173266 -0.005093912 -0.011034375 17 6 -0.013161032 0.005107676 -0.011006799 18 1 0.000024897 -0.000000498 0.000120548 19 1 -0.000684275 -0.000444968 0.000051279 20 1 -0.000681548 0.000438153 0.000046898 21 1 -0.000025410 0.000000157 -0.000045321 22 8 -0.003612502 0.000029010 0.000251680 23 8 -0.003605917 -0.000038961 0.000272068 ------------------------------------------------------------------- Cartesian Forces: Max 0.018083598 RMS 0.004642925 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0214003551 Current lowest Hessian eigenvalue = 0.0003119605 Pt 28 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000085618 at pt 27 Maximum DWI gradient std dev = 0.144245796 at pt 29 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25591 NET REACTION COORDINATE UP TO THIS POINT = 2.31467 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.043429 -0.728042 -0.673368 2 6 0 2.042591 0.730054 -0.672544 3 6 0 1.271598 1.400913 0.204306 4 6 0 0.733108 0.770046 1.455858 5 6 0 0.733629 -0.772090 1.454808 6 6 0 1.273187 -1.400833 0.202654 7 1 0 2.580122 -1.225780 -1.476061 8 1 0 2.578636 1.229332 -1.474707 9 1 0 1.082872 2.469581 0.112781 10 1 0 1.375613 1.129084 2.290389 11 1 0 1.375858 -1.131831 2.289241 12 1 0 1.085697 -2.469596 0.109793 13 1 0 -0.282471 1.157005 1.675298 14 1 0 -0.281831 -1.160041 1.673093 15 6 0 -2.360308 -0.000845 0.387508 16 6 0 -0.750364 0.673596 -1.090413 17 6 0 -0.749980 -0.672050 -1.091492 18 1 0 -3.403129 -0.000784 0.043532 19 1 0 -0.292091 1.451075 -1.664452 20 1 0 -0.290892 -1.448376 -1.666441 21 1 0 -2.210054 -0.001763 1.473844 22 8 0 -1.693953 1.167209 -0.171786 23 8 0 -1.693451 -1.167639 -0.173843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458096 0.000000 3 C 2.428679 1.346606 0.000000 4 C 2.914586 2.499288 1.501448 0.000000 5 C 2.499330 2.914695 2.564197 1.542137 0.000000 6 C 1.346601 2.428710 2.801747 2.564161 1.501443 7 H 1.086323 2.181711 3.381624 3.998866 3.493617 8 H 2.181720 1.086318 2.134683 3.493583 3.998974 9 H 3.430086 2.136294 1.089057 2.194221 3.525824 10 H 3.560723 3.063178 2.106289 1.112727 2.173661 11 H 3.063617 3.561365 3.282166 2.173658 1.112722 12 H 2.136259 3.430081 3.876123 3.525832 2.194207 13 H 3.805187 3.331752 2.153704 1.108735 2.191457 14 H 3.331567 3.804919 3.336009 2.191467 1.108743 15 C 4.587720 4.587313 3.897336 3.362271 3.362497 16 C 3.153378 2.824606 2.508708 2.948472 3.281827 17 C 2.825084 3.152755 3.172230 3.281491 2.948685 18 H 5.541466 5.541007 4.882999 4.438164 4.438398 19 H 3.344466 2.637137 2.437190 3.354276 3.965394 20 H 2.637069 3.343431 3.749602 3.964685 3.353982 21 H 4.819763 4.819495 3.962465 3.042732 3.042866 22 O 4.220377 3.795211 2.998425 2.949168 3.507113 23 O 3.795662 4.219948 3.941062 3.506956 2.949522 6 7 8 9 10 6 C 0.000000 7 H 2.134667 0.000000 8 H 3.381642 2.455113 0.000000 9 H 3.876132 4.292071 2.509112 0.000000 10 H 3.281709 4.602431 3.953892 2.573831 0.000000 11 H 2.106360 3.954312 4.603159 4.218173 2.260915 12 H 1.089050 2.509047 4.292036 4.939178 4.217766 13 H 3.336359 4.878849 4.256019 2.455296 1.768717 14 H 2.153660 4.255851 4.878526 4.179849 2.892795 15 C 3.898259 5.420443 5.419810 4.246642 4.342211 16 C 3.173332 3.853374 3.396875 2.834429 4.019585 17 C 2.509809 3.397659 3.852504 3.831379 4.381706 18 H 4.883993 6.293574 6.292833 5.121689 5.400124 19 H 3.750941 3.930732 2.885523 2.467070 4.304147 20 H 2.437646 2.885917 3.929513 4.516995 5.007698 21 H 3.963116 5.757251 5.756830 4.336288 3.847410 22 O 3.941949 5.069047 4.467267 3.080244 3.935225 23 O 2.999512 4.467951 5.068377 4.584702 4.557031 11 12 13 14 15 11 H 0.000000 12 H 2.573675 0.000000 13 H 2.892361 4.180302 0.000000 14 H 1.768719 2.455397 2.317047 0.000000 15 C 4.342194 4.248153 2.704889 2.704908 0.000000 16 C 4.382059 3.832918 2.846360 3.349434 2.287147 17 C 4.019943 2.836188 3.349498 2.846090 2.287163 18 H 5.400110 5.123376 3.706972 3.707000 1.098088 19 H 5.008508 4.518618 3.352686 4.237598 3.255171 20 H 4.304146 2.468378 4.237370 3.351970 3.255232 21 H 3.847166 4.337373 2.258075 2.258174 1.096678 22 O 4.556970 4.586075 2.324673 3.288428 1.456430 23 O 3.935571 3.082078 3.288489 2.324629 1.456441 16 17 18 19 20 16 C 0.000000 17 C 1.345647 0.000000 18 H 2.962733 2.962782 0.000000 19 H 1.069584 2.246243 3.834536 0.000000 20 H 2.246261 1.069584 3.834782 2.899453 0.000000 21 H 3.026916 3.026888 1.862585 3.954520 3.954398 22 O 1.406374 2.262701 2.081311 2.067329 3.323230 23 O 2.262667 1.406353 2.081298 3.323161 2.067326 21 22 23 21 H 0.000000 22 O 2.083496 0.000000 23 O 2.083511 2.334849 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8362573 1.0463056 0.9819655 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.8007412504 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000062 0.000000 0.000139 Rot= 1.000000 0.000000 0.000036 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.344482775699E-01 A.U. after 12 cycles NFock= 11 Conv=0.69D-08 -V/T= 0.9991 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001937364 0.001098860 -0.000877314 2 6 0.001945928 -0.001100544 -0.000875264 3 6 0.012384418 0.003847900 0.008829494 4 6 0.002549882 0.000146499 0.001005278 5 6 0.002544749 -0.000145528 0.000996051 6 6 0.012359720 -0.003839091 0.008804124 7 1 -0.000163553 0.000085217 -0.000311452 8 1 -0.000163347 -0.000085293 -0.000311950 9 1 0.001746754 0.000467269 0.001063819 10 1 -0.000631494 -0.000033646 0.000904868 11 1 -0.000631619 0.000031147 0.000900815 12 1 0.001744828 -0.000468316 0.001062192 13 1 -0.000038216 -0.000033693 -0.000926514 14 1 -0.000037618 0.000035220 -0.000925968 15 6 -0.002412820 -0.000003430 0.001011990 16 6 -0.012090584 0.002722790 -0.010106552 17 6 -0.012074695 -0.002718485 -0.010098284 18 1 -0.000284900 -0.000000725 0.000163208 19 1 -0.000631990 -0.000245543 -0.000140399 20 1 -0.000635186 0.000247966 -0.000139601 21 1 -0.000100352 0.000000431 0.000078689 22 8 -0.003663179 -0.000220456 -0.000062933 23 8 -0.003654089 0.000211453 -0.000044298 ------------------------------------------------------------------- Cartesian Forces: Max 0.012384418 RMS 0.003950022 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000032014 at pt 27 Maximum DWI gradient std dev = 0.071290985 at pt 59 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25726 NET REACTION COORDINATE UP TO THIS POINT = 2.57193 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.045213 -0.727263 -0.674412 2 6 0 2.044384 0.729272 -0.673586 3 6 0 1.285909 1.404686 0.213679 4 6 0 0.736346 0.770196 1.457429 5 6 0 0.736859 -0.772238 1.456366 6 6 0 1.287469 -1.404596 0.212000 7 1 0 2.577580 -1.224803 -1.480260 8 1 0 2.576095 1.228349 -1.478910 9 1 0 1.111391 2.476414 0.129794 10 1 0 1.364605 1.128574 2.303934 11 1 0 1.364858 -1.131364 2.302734 12 1 0 1.114187 -2.476422 0.126782 13 1 0 -0.283765 1.156015 1.661233 14 1 0 -0.283117 -1.159028 1.659035 15 6 0 -2.363197 -0.000849 0.388534 16 6 0 -0.763509 0.675623 -1.101050 17 6 0 -0.763111 -0.674070 -1.102118 18 1 0 -3.406969 -0.000796 0.046441 19 1 0 -0.303055 1.449616 -1.671077 20 1 0 -0.301885 -1.446907 -1.673085 21 1 0 -2.211480 -0.001756 1.474677 22 8 0 -1.697502 1.167029 -0.172054 23 8 0 -1.696991 -1.167468 -0.174093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456536 0.000000 3 C 2.431143 1.348595 0.000000 4 C 2.915521 2.500773 1.500503 0.000000 5 C 2.500806 2.915622 2.566072 1.542434 0.000000 6 C 1.348586 2.431168 2.809283 2.566038 1.500499 7 H 1.086440 2.180237 3.384088 4.000022 3.495260 8 H 2.180246 1.086435 2.135540 3.495235 4.000123 9 H 3.432538 2.137381 1.089080 2.194186 3.528995 10 H 3.574620 3.080125 2.109881 1.113425 2.173827 11 H 3.080516 3.575221 3.286629 2.173821 1.113415 12 H 2.137353 3.432540 3.885876 3.529010 2.194177 13 H 3.798172 3.324720 2.149680 1.109513 2.191302 14 H 3.324533 3.797902 3.335195 2.191313 1.109519 15 C 4.592561 4.592162 3.914343 3.368117 3.368332 16 C 3.168443 2.840751 2.541685 2.967208 3.299665 17 C 2.841205 3.167813 3.201723 3.299326 2.967388 18 H 5.547403 5.546953 4.901679 4.444364 4.444584 19 H 3.353581 2.650349 2.465590 3.365935 3.974791 20 H 2.650303 3.352572 3.769954 3.974115 3.365655 21 H 4.823316 4.823050 3.974911 3.047274 3.047405 22 O 4.224763 3.800641 3.017617 2.955724 3.512638 23 O 3.801078 4.224335 3.957781 3.512482 2.956050 6 7 8 9 10 6 C 0.000000 7 H 2.135522 0.000000 8 H 3.384100 2.453153 0.000000 9 H 3.885872 4.294298 2.508177 0.000000 10 H 3.286197 4.618421 3.973358 2.570540 0.000000 11 H 2.109932 3.973722 4.619110 4.219239 2.259939 12 H 1.089081 2.508117 4.294269 4.952837 4.218850 13 H 3.335533 4.870787 4.247885 2.456668 1.769447 14 H 2.149641 4.247716 4.870458 4.183261 2.892059 15 C 3.915231 5.422336 5.421705 4.275107 4.340607 16 C 3.202799 3.862421 3.406060 2.876296 4.040787 17 C 2.542725 3.406833 3.861537 3.867417 4.402033 18 H 4.902633 6.296335 6.295598 5.153552 5.398117 19 H 3.771243 3.935351 2.894027 2.509603 4.322600 20 H 2.466046 2.894448 3.934142 4.543146 5.022647 21 H 3.975544 5.758697 5.758273 4.357925 3.841054 22 O 3.958637 5.070364 4.469369 3.113756 3.938082 23 O 3.018658 4.470047 5.069690 4.610556 4.559144 11 12 13 14 15 11 H 0.000000 12 H 2.570366 0.000000 13 H 2.891641 4.183707 0.000000 14 H 1.769444 2.456784 2.315044 0.000000 15 C 4.340579 4.276585 2.698543 2.698572 0.000000 16 C 4.402374 3.868940 2.844493 3.348850 2.288116 17 C 4.041087 2.878005 3.348894 2.844213 2.288132 18 H 5.398090 5.155194 3.701374 3.701407 1.098402 19 H 5.023402 4.544738 3.345275 4.230257 3.254233 20 H 4.322585 2.510912 4.230037 3.344586 3.254284 21 H 3.840818 4.358996 2.256396 2.256512 1.096689 22 O 4.559083 4.611901 2.315105 3.280841 1.456485 23 O 3.938387 3.115543 3.280884 2.315053 1.456495 16 17 18 19 20 16 C 0.000000 17 C 1.349693 0.000000 18 H 2.960095 2.960147 0.000000 19 H 1.065840 2.246199 3.832473 0.000000 20 H 2.246209 1.065838 3.832695 2.896524 0.000000 21 H 3.031474 3.031444 1.862540 3.955292 3.955176 22 O 1.406007 2.264454 2.081787 2.066739 3.321672 23 O 2.264425 1.405989 2.081774 3.321618 2.066733 21 22 23 21 H 0.000000 22 O 2.083736 0.000000 23 O 2.083752 2.334498 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8286239 1.0394210 0.9768137 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 379.2815022798 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000009 0.000000 0.000180 Rot= 1.000000 0.000000 0.000048 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.368960951292E-01 A.U. after 11 cycles NFock= 10 Conv=0.50D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017443 -0.001694513 0.001100916 2 6 -0.000015630 0.001691699 0.001110801 3 6 0.013536918 0.001765459 0.006032771 4 6 0.002281449 0.000159926 0.001456449 5 6 0.002276422 -0.000158904 0.001445656 6 6 0.013510177 -0.001760168 0.006016388 7 1 -0.000133259 0.000013144 -0.000200986 8 1 -0.000133175 -0.000013393 -0.000200888 9 1 0.001538356 0.000185397 0.000898471 10 1 -0.000739656 -0.000068434 0.000336710 11 1 -0.000738264 0.000066203 0.000336213 12 1 0.001536838 -0.000182683 0.000897436 13 1 0.000116662 -0.000130689 -0.000726335 14 1 0.000116275 0.000131897 -0.000725818 15 6 -0.002201228 -0.000002973 0.000709335 16 6 -0.011905578 -0.003837226 -0.008273706 17 6 -0.011899261 0.003840649 -0.008259573 18 1 -0.000159031 -0.000000673 0.000173418 19 1 0.000175485 0.000960463 -0.000801032 20 1 0.000174803 -0.000958208 -0.000802405 21 1 -0.000038691 0.000000411 0.000028934 22 8 -0.003645943 -0.000087912 -0.000285232 23 8 -0.003636223 0.000080528 -0.000267522 ------------------------------------------------------------------- Cartesian Forces: Max 0.013536918 RMS 0.003732229 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0008635226 Current lowest Hessian eigenvalue = 0.0003119600 Pt 30 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015855 at pt 25 Maximum DWI gradient std dev = 0.094442765 at pt 29 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25731 NET REACTION COORDINATE UP TO THIS POINT = 2.82923 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.046064 -0.728658 -0.673347 2 6 0 2.045240 0.730665 -0.672510 3 6 0 1.301835 1.407093 0.221718 4 6 0 0.739332 0.770250 1.458873 5 6 0 0.739840 -0.772291 1.457800 6 6 0 1.303367 -1.406998 0.220018 7 1 0 2.575929 -1.224083 -1.482414 8 1 0 2.574447 1.227627 -1.481059 9 1 0 1.133595 2.480201 0.142860 10 1 0 1.357227 1.128679 2.311689 11 1 0 1.357481 -1.131496 2.310467 12 1 0 1.136365 -2.480196 0.139829 13 1 0 -0.283142 1.155194 1.651165 14 1 0 -0.282494 -1.158187 1.648970 15 6 0 -2.365988 -0.000852 0.389560 16 6 0 -0.778302 0.673168 -1.112437 17 6 0 -0.777896 -0.671609 -1.113492 18 1 0 -3.410167 -0.000807 0.049146 19 1 0 -0.304392 1.453428 -1.672271 20 1 0 -0.303253 -1.450706 -1.674302 21 1 0 -2.211991 -0.001751 1.475294 22 8 0 -1.700883 1.166910 -0.172431 23 8 0 -1.700364 -1.167355 -0.174454 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459324 0.000000 3 C 2.432376 1.345306 0.000000 4 C 2.915585 2.499950 1.500844 0.000000 5 C 2.499982 2.915676 2.567772 1.542542 0.000000 6 C 1.345305 2.432403 2.814092 2.567743 1.500839 7 H 1.086642 2.181425 3.383854 4.000202 3.495739 8 H 2.181431 1.086638 2.133353 3.495717 4.000293 9 H 3.434468 2.134666 1.089074 2.193459 3.530271 10 H 3.582546 3.088238 2.109161 1.112456 2.173471 11 H 3.088619 3.583128 3.287919 2.173467 1.112453 12 H 2.134641 3.434469 3.891671 3.530285 2.193449 13 H 3.791762 3.316783 2.149168 1.109329 2.190681 14 H 3.316600 3.791487 3.335838 2.190693 1.109337 15 C 4.596268 4.595873 3.932355 3.373581 3.373785 16 C 3.183546 2.858187 2.577904 2.987352 3.316659 17 C 2.858625 3.182913 3.229407 3.316323 2.987507 18 H 5.551777 5.551334 4.920867 4.449742 4.449950 19 H 3.359166 2.653805 2.483809 3.370483 3.980149 20 H 2.653782 3.358182 3.786584 3.979499 3.370215 21 H 4.824529 4.824262 3.987890 3.050666 3.050794 22 O 4.228914 3.804448 3.037986 2.961949 3.517852 23 O 3.804875 4.228485 3.974661 3.517696 2.962250 6 7 8 9 10 6 C 0.000000 7 H 2.133342 0.000000 8 H 3.383867 2.451710 0.000000 9 H 3.891669 4.294596 2.506413 0.000000 10 H 3.287498 4.627735 3.984513 2.565237 0.000000 11 H 2.109220 3.984863 4.628405 4.218175 2.260175 12 H 1.089071 2.506359 4.294567 4.960399 4.217788 13 H 3.336168 4.863595 4.240505 2.457187 1.768560 14 H 2.149131 4.240341 4.863260 4.184679 2.890958 15 C 3.933212 5.424309 5.423678 4.296926 4.339672 16 C 3.230460 3.871345 3.418221 2.914874 4.061109 17 C 2.578895 3.418987 3.870453 3.894370 4.419462 18 H 4.921785 6.298843 6.298110 5.177833 5.396562 19 H 3.787833 3.937176 2.894005 2.533135 4.328785 20 H 2.484267 2.894455 3.935984 4.562745 5.029765 21 H 3.988505 5.759019 5.758591 4.373603 3.836240 22 O 3.975492 5.071886 4.471537 3.139810 3.940095 23 O 3.038986 4.472210 5.071209 4.629975 4.560870 11 12 13 14 15 11 H 0.000000 12 H 2.565065 0.000000 13 H 2.890550 4.185117 0.000000 14 H 1.768562 2.457311 2.313383 0.000000 15 C 4.339639 4.298371 2.695615 2.695641 0.000000 16 C 4.419803 3.895873 2.848689 3.350381 2.287148 17 C 4.061383 2.916538 3.350421 2.848399 2.287164 18 H 5.396527 5.179435 3.698796 3.698824 1.098267 19 H 5.030493 4.564305 3.336858 4.225121 3.258260 20 H 4.328778 2.534446 4.224909 3.336185 3.258294 21 H 3.836010 4.374659 2.256083 2.256205 1.096601 22 O 4.560817 4.631292 2.309898 3.276492 1.456664 23 O 3.940373 3.141553 3.276528 2.309829 1.456673 16 17 18 19 20 16 C 0.000000 17 C 1.344777 0.000000 18 H 2.954696 2.954751 0.000000 19 H 1.070893 2.247715 3.837175 0.000000 20 H 2.247712 1.070881 3.837369 2.904135 0.000000 21 H 3.034358 3.034328 1.862666 3.957732 3.957613 22 O 1.406608 2.262223 2.081901 2.069251 3.325793 23 O 2.262197 1.406593 2.081888 3.325762 2.069240 21 22 23 21 H 0.000000 22 O 2.083746 0.000000 23 O 2.083761 2.334266 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8229693 1.0327890 0.9718903 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.8433647844 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000233 0.000000 0.000185 Rot= 1.000000 0.000000 0.000056 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.391492810351E-01 A.U. after 11 cycles NFock= 10 Conv=0.52D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001672298 0.000678087 -0.000687773 2 6 0.001680268 -0.000680768 -0.000686107 3 6 0.010458606 0.002571302 0.007123574 4 6 0.002570293 0.000058707 0.001158341 5 6 0.002565787 -0.000058244 0.001151171 6 6 0.010441121 -0.002564889 0.007103982 7 1 -0.000104941 0.000063857 -0.000199409 8 1 -0.000104429 -0.000063850 -0.000199450 9 1 0.001604757 0.000316083 0.000963875 10 1 -0.000520417 0.000010166 0.000748923 11 1 -0.000520832 -0.000012139 0.000745638 12 1 0.001602979 -0.000315771 0.000962499 13 1 -0.000005573 -0.000046610 -0.000774461 14 1 -0.000005005 0.000048097 -0.000774311 15 6 -0.002251766 -0.000002773 0.000791560 16 6 -0.009443080 0.002834144 -0.008303842 17 6 -0.009437381 -0.002824842 -0.008300081 18 1 -0.000244405 -0.000000709 0.000191991 19 1 -0.001182011 -0.000905479 0.000119624 20 1 -0.001181580 0.000901432 0.000118111 21 1 -0.000057438 0.000000398 0.000032988 22 8 -0.003773553 -0.000261498 -0.000652011 23 8 -0.003763699 0.000255298 -0.000634833 ------------------------------------------------------------------- Cartesian Forces: Max 0.010458606 RMS 0.003270502 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015898 at pt 26 Maximum DWI gradient std dev = 0.089425261 at pt 59 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25730 NET REACTION COORDINATE UP TO THIS POINT = 3.08654 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.047760 -0.728194 -0.674258 2 6 0 2.046945 0.730197 -0.673418 3 6 0 1.316471 1.410074 0.230788 4 6 0 0.742920 0.770314 1.460773 5 6 0 0.743421 -0.772354 1.459688 6 6 0 1.317977 -1.409969 0.229064 7 1 0 2.573461 -1.223250 -1.486675 8 1 0 2.571986 1.226790 -1.485319 9 1 0 1.163897 2.486276 0.160857 10 1 0 1.346265 1.128764 2.324683 11 1 0 1.346525 -1.131623 2.323415 12 1 0 1.166636 -2.486258 0.157801 13 1 0 -0.283866 1.153953 1.636995 14 1 0 -0.283213 -1.156922 1.634804 15 6 0 -2.369080 -0.000856 0.390460 16 6 0 -0.790771 0.674957 -1.122120 17 6 0 -0.790360 -0.673389 -1.123170 18 1 0 -3.414371 -0.000821 0.052812 19 1 0 -0.320954 1.449045 -1.681890 20 1 0 -0.319798 -1.446348 -1.683919 21 1 0 -2.212850 -0.001744 1.475845 22 8 0 -1.705024 1.166656 -0.173254 23 8 0 -1.704493 -1.167107 -0.175260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458391 0.000000 3 C 2.434354 1.346630 0.000000 4 C 2.916589 2.501372 1.500372 0.000000 5 C 2.501395 2.916672 2.569353 1.542669 0.000000 6 C 1.346622 2.434374 2.820043 2.569325 1.500367 7 H 1.086951 2.180496 3.385867 4.001578 3.497629 8 H 2.180503 1.086948 2.134229 3.497615 4.001661 9 H 3.436779 2.135322 1.089211 2.193520 3.533049 10 H 3.596392 3.104580 2.112918 1.113038 2.173910 11 H 3.104920 3.596939 3.292448 2.173903 1.113028 12 H 2.135297 3.436779 3.899894 3.533062 2.193510 13 H 3.784290 3.309117 2.145715 1.110190 2.190300 14 H 3.308929 3.784011 3.334623 2.190313 1.110196 15 C 4.601209 4.600821 3.949621 3.380062 3.380255 16 C 3.197917 2.873503 2.609832 3.005434 3.333795 17 C 2.873926 3.197285 3.257722 3.333464 3.005567 18 H 5.558109 5.557676 4.939955 4.456463 4.456658 19 H 3.371424 2.672210 2.518137 3.386566 3.992120 20 H 2.672170 3.370450 3.808231 3.991497 3.386291 21 H 4.827367 4.827103 3.999938 3.054976 3.055101 22 O 4.233775 3.810240 3.058092 2.969774 3.524365 23 O 3.810649 4.233345 3.991611 3.524206 2.970045 6 7 8 9 10 6 C 0.000000 7 H 2.134213 0.000000 8 H 3.385874 2.450040 0.000000 9 H 3.899886 4.296721 2.505776 0.000000 10 H 3.292048 4.643752 4.003514 2.560906 0.000000 11 H 2.112959 4.003817 4.644386 4.218910 2.260387 12 H 1.089211 2.505723 4.296694 4.972535 4.218533 13 H 3.334946 4.855175 4.232025 2.459692 1.769428 14 H 2.145681 4.231857 4.854833 4.188023 2.890586 15 C 3.950448 5.426472 5.425845 4.326716 4.338324 16 C 3.258747 3.879967 3.427035 2.957640 4.080847 17 C 2.610780 3.427794 3.879072 3.930818 4.438537 18 H 4.940838 6.302260 6.301534 5.211321 5.394535 19 H 3.809435 3.944224 2.908116 2.583863 4.351417 20 H 2.518558 2.908544 3.943034 4.590216 5.047361 21 H 4.000538 5.759981 5.759552 4.395664 3.829605 22 O 3.992416 5.073673 4.474141 3.175490 3.943537 23 O 3.059049 4.474802 5.072994 4.657021 4.563755 11 12 13 14 15 11 H 0.000000 12 H 2.560718 0.000000 13 H 2.890191 4.188449 0.000000 14 H 1.769426 2.459824 2.310876 0.000000 15 C 4.338280 4.328122 2.689898 2.689930 0.000000 16 C 4.438860 3.932292 2.845892 3.348735 2.288161 17 C 4.081078 2.959259 3.348765 2.845597 2.288172 18 H 5.394486 5.212873 3.693670 3.693700 1.098471 19 H 5.048049 4.591731 3.332184 4.218168 3.254484 20 H 4.351368 2.585118 4.217976 3.331520 3.254543 21 H 3.829380 4.396700 2.254459 2.254597 1.096572 22 O 4.563704 4.658305 2.301489 3.269501 1.456650 23 O 3.943773 3.177179 3.269521 2.301406 1.456659 16 17 18 19 20 16 C 0.000000 17 C 1.348347 0.000000 18 H 2.953035 2.953085 0.000000 19 H 1.064557 2.244379 3.831517 0.000000 20 H 2.244408 1.064581 3.831731 2.895393 0.000000 21 H 3.038034 3.038003 1.862438 3.956684 3.956594 22 O 1.406404 2.263784 2.082301 2.066730 3.320956 23 O 2.263765 1.406389 2.082288 3.320898 2.066738 21 22 23 21 H 0.000000 22 O 2.083884 0.000000 23 O 2.083901 2.333764 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8160669 1.0257733 0.9666908 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 378.3390320882 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= -0.000028 0.000000 0.000154 Rot= 1.000000 0.000000 0.000026 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.411778791230E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000294783 -0.001208451 0.000658308 2 6 0.000296074 0.001207880 0.000668079 3 6 0.011064186 0.001066660 0.005103035 4 6 0.002328694 0.000158518 0.001420661 5 6 0.002324466 -0.000157174 0.001412262 6 6 0.011044104 -0.001064314 0.005092617 7 1 -0.000120784 0.000038833 0.000003282 8 1 -0.000120599 -0.000039291 0.000003897 9 1 0.001359112 0.000033231 0.000784823 10 1 -0.000609879 -0.000044391 0.000216249 11 1 -0.000608894 0.000042608 0.000216346 12 1 0.001357380 -0.000031989 0.000784025 13 1 0.000208348 -0.000124719 -0.000599294 14 1 0.000207733 0.000125877 -0.000598977 15 6 -0.002015429 -0.000002459 0.000551557 16 6 -0.010167829 -0.003628603 -0.006153164 17 6 -0.010160630 0.003620774 -0.006148576 18 1 -0.000164056 -0.000000614 0.000177761 19 1 0.000438341 0.001369834 -0.001073005 20 1 0.000432096 -0.001358095 -0.001069674 21 1 0.000005850 0.000000330 0.000024551 22 8 -0.003701805 -0.000103749 -0.000744932 23 8 -0.003691262 0.000099305 -0.000729828 ------------------------------------------------------------------- Cartesian Forces: Max 0.011064186 RMS 0.003120645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000019122 at pt 25 Maximum DWI gradient std dev = 0.122998191 at pt 29 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25726 NET REACTION COORDINATE UP TO THIS POINT = 3.34379 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.049122 -0.729195 -0.673492 2 6 0 2.048312 0.731197 -0.672640 3 6 0 1.332002 1.411858 0.238949 4 6 0 0.746730 0.770353 1.462586 5 6 0 0.747225 -0.772391 1.461492 6 6 0 1.333482 -1.411750 0.237207 7 1 0 2.573258 -1.223100 -1.486991 8 1 0 2.571789 1.226639 -1.485621 9 1 0 1.187716 2.489387 0.174823 10 1 0 1.339556 1.129154 2.332372 11 1 0 1.339813 -1.132041 2.331086 12 1 0 1.190421 -2.489360 0.171746 13 1 0 -0.282041 1.153064 1.627273 14 1 0 -0.281392 -1.156009 1.625081 15 6 0 -2.372204 -0.000860 0.391453 16 6 0 -0.805646 0.672917 -1.133042 17 6 0 -0.805224 -0.671349 -1.134082 18 1 0 -3.418228 -0.000832 0.056376 19 1 0 -0.322941 1.454077 -1.684428 20 1 0 -0.321878 -1.451319 -1.686511 21 1 0 -2.212715 -0.001738 1.476324 22 8 0 -1.709257 1.166529 -0.174269 23 8 0 -1.708716 -1.166985 -0.176255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460392 0.000000 3 C 2.435348 1.344394 0.000000 4 C 2.916796 2.500967 1.500453 0.000000 5 C 2.500992 2.916868 2.570510 1.542744 0.000000 6 C 1.344394 2.435369 2.823609 2.570487 1.500450 7 H 1.086480 2.181287 3.385644 4.001257 3.497297 8 H 2.181289 1.086477 2.132023 3.497280 4.001329 9 H 3.438158 2.133085 1.089036 2.192688 3.533942 10 H 3.604465 3.113005 2.112439 1.112074 2.173744 11 H 3.113342 3.604996 3.293709 2.173739 1.112071 12 H 2.133067 3.438161 3.904364 3.533957 2.192680 13 H 3.777663 3.301229 2.144657 1.109936 2.189577 14 H 3.301046 3.777378 3.334418 2.189591 1.109944 15 C 4.605725 4.605340 3.967388 3.386716 3.386898 16 C 3.213535 2.891443 2.645361 3.025996 3.351407 17 C 2.891847 3.212901 3.285225 3.351082 3.026106 18 H 5.563734 5.563307 4.959204 4.463073 4.463256 19 H 3.378661 2.677519 2.537715 3.393430 3.999903 20 H 2.677557 3.377737 3.826290 3.999320 3.393206 21 H 4.828474 4.828208 4.011779 3.058533 3.058655 22 O 4.238916 3.815391 3.078992 2.977939 3.531208 23 O 3.815789 4.238484 4.008590 3.531047 2.978181 6 7 8 9 10 6 C 0.000000 7 H 2.132015 0.000000 8 H 3.385652 2.449740 0.000000 9 H 3.904357 4.296965 2.503451 0.000000 10 H 3.293318 4.652166 4.013101 2.555055 0.000000 11 H 2.112489 4.013401 4.652784 4.217504 2.261195 12 H 1.089034 2.503409 4.296940 4.978748 4.217130 13 H 3.334736 4.847424 4.223727 2.460804 1.768420 14 H 2.144624 4.223566 4.847074 4.189324 2.889585 15 C 3.968187 5.429549 5.428925 4.349861 4.338347 16 C 3.286227 3.890650 3.440639 2.997260 4.101114 17 C 2.646260 3.441382 3.889750 3.959204 4.456254 18 H 4.960053 6.306648 6.305929 5.237360 5.393842 19 H 3.827450 3.948952 2.910449 2.609744 4.359375 20 H 2.538202 2.910962 3.947800 4.612223 5.056740 21 H 4.012363 5.760077 5.759645 4.411637 3.824965 22 O 4.009375 5.076760 4.477791 3.203790 3.947138 23 O 3.079907 4.478445 5.076081 4.677780 4.566993 11 12 13 14 15 11 H 0.000000 12 H 2.554874 0.000000 13 H 2.889198 4.189744 0.000000 14 H 1.768423 2.460942 2.309074 0.000000 15 C 4.338296 4.351229 2.688415 2.688439 0.000000 16 C 4.456574 3.960650 2.850271 3.350680 2.287392 17 C 4.101319 2.998825 3.350714 2.849961 2.287408 18 H 5.393782 5.238866 3.692542 3.692561 1.098382 19 H 5.057381 4.613712 3.325605 4.215106 3.259693 20 H 4.359385 2.611071 4.214921 3.324979 3.259693 21 H 3.824743 4.412655 2.254741 2.254879 1.096532 22 O 4.566952 4.679036 2.298408 3.266595 1.456824 23 O 3.947342 3.205429 3.266610 2.298301 1.456831 16 17 18 19 20 16 C 0.000000 17 C 1.344266 0.000000 18 H 2.948598 2.948655 0.000000 19 H 1.071094 2.247868 3.837702 0.000000 20 H 2.247830 1.071053 3.837831 2.905397 0.000000 21 H 3.040360 3.040334 1.862663 3.959923 3.959807 22 O 1.406915 2.261927 2.082429 2.070057 3.326383 23 O 2.261905 1.406906 2.082417 3.326398 2.070033 21 22 23 21 H 0.000000 22 O 2.083933 0.000000 23 O 2.083947 2.333515 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8106601 1.0187204 0.9614339 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.8734396964 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000306 0.000001 0.000221 Rot= 1.000000 0.000000 0.000060 0.000000 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.430443067694E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 0.9989 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001358445 0.000592780 -0.000279905 2 6 0.001366152 -0.000595976 -0.000278339 3 6 0.008721955 0.001534428 0.005602854 4 6 0.002523994 0.000002946 0.001176194 5 6 0.002520134 -0.000002927 0.001170607 6 6 0.008709828 -0.001529393 0.005588652 7 1 0.000010220 -0.000013873 -0.000277577 8 1 0.000011019 0.000014361 -0.000277694 9 1 0.001368188 0.000220865 0.000818527 10 1 -0.000385177 0.000023183 0.000607783 11 1 -0.000385829 -0.000024645 0.000604958 12 1 0.001366503 -0.000220426 0.000817285 13 1 0.000016763 -0.000033720 -0.000619216 14 1 0.000017344 0.000035092 -0.000619263 15 6 -0.002035542 -0.000001990 0.000603900 16 6 -0.007405152 0.002708575 -0.006542618 17 6 -0.007412344 -0.002688301 -0.006537982 18 1 -0.000218641 -0.000000657 0.000204040 19 1 -0.001282046 -0.001070196 0.000205108 20 1 -0.001273571 0.001054010 0.000197541 21 1 -0.000017531 0.000000334 0.000005655 22 8 -0.003792324 -0.000266866 -0.001092642 23 8 -0.003782388 0.000262398 -0.001077869 ------------------------------------------------------------------- Cartesian Forces: Max 0.008721955 RMS 0.002685746 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000015935 at pt 25 Maximum DWI gradient std dev = 0.106777201 at pt 39 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25734 NET REACTION COORDINATE UP TO THIS POINT = 3.60113 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050976 -0.728828 -0.674010 2 6 0 2.050177 0.730826 -0.673154 3 6 0 1.346908 1.413926 0.247674 4 6 0 0.750971 0.770366 1.464797 5 6 0 0.751460 -0.772404 1.463692 6 6 0 1.348371 -1.413811 0.245916 7 1 0 2.571083 -1.222286 -1.491574 8 1 0 2.569627 1.225823 -1.490202 9 1 0 1.218287 2.494262 0.192795 10 1 0 1.329758 1.129519 2.344378 11 1 0 1.330016 -1.132444 2.343052 12 1 0 1.220961 -2.494221 0.189696 13 1 0 -0.281561 1.151903 1.613732 14 1 0 -0.280908 -1.154823 1.611541 15 6 0 -2.375608 -0.000862 0.392267 16 6 0 -0.817905 0.674449 -1.141956 17 6 0 -0.817498 -0.672866 -1.143001 18 1 0 -3.422984 -0.000848 0.060951 19 1 0 -0.340789 1.449471 -1.694735 20 1 0 -0.339614 -1.446811 -1.696767 21 1 0 -2.212803 -0.001732 1.476618 22 8 0 -1.714272 1.166215 -0.175796 23 8 0 -1.713716 -1.166675 -0.177768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459655 0.000000 3 C 2.436516 1.345041 0.000000 4 C 2.917549 2.502065 1.500233 0.000000 5 C 2.502082 2.917615 2.571634 1.542770 0.000000 6 C 1.345035 2.436532 2.827738 2.571612 1.500228 7 H 1.087393 2.180781 3.387212 4.002949 3.499575 8 H 2.180787 1.087391 2.133223 3.499568 4.003016 9 H 3.439918 2.133451 1.089349 2.192760 3.536131 10 H 3.617219 3.127851 2.115974 1.112496 2.174246 11 H 3.128155 3.617721 3.297711 2.174238 1.112488 12 H 2.133430 3.439918 3.910606 3.536142 2.192750 13 H 3.769833 3.293046 2.141654 1.110799 2.189201 14 H 3.292855 3.769543 3.332925 2.189214 1.110804 15 C 4.611022 4.610646 3.984929 3.394202 3.394375 16 C 3.227792 2.906690 2.676624 3.043966 3.368337 17 C 2.907099 3.227176 3.312602 3.368029 3.044073 18 H 5.570849 5.570435 4.978788 4.470733 4.470902 19 H 3.392257 2.697553 2.573429 3.411124 4.013153 20 H 2.697490 3.391311 3.848250 4.012572 3.410831 21 H 4.830496 4.830234 4.023175 3.062716 3.062835 22 O 4.244585 3.822042 3.100244 2.987585 3.539209 23 O 3.822417 4.244150 4.025907 3.539043 2.987797 6 7 8 9 10 6 C 0.000000 7 H 2.133209 0.000000 8 H 3.387217 2.448109 0.000000 9 H 3.910599 4.298824 2.503505 0.000000 10 H 3.297334 4.667591 4.031198 2.550345 0.000000 11 H 2.116007 4.031462 4.668180 4.217712 2.261963 12 H 1.089348 2.503462 4.298800 4.988485 4.217343 13 H 3.333240 4.839140 4.215347 2.463846 1.769376 14 H 2.141624 4.215178 4.838784 4.192404 2.889552 15 C 3.985707 5.432356 5.431740 4.379671 4.337999 16 C 3.313574 3.899369 3.449734 3.039631 4.119959 17 C 2.677513 3.450485 3.898484 3.994930 4.474494 18 H 4.979609 6.311188 6.310482 5.271087 5.392617 19 H 3.849386 3.957090 2.926153 2.661780 4.382639 20 H 2.573791 2.926546 3.955923 4.639996 5.074951 21 H 4.023750 5.760685 5.760257 4.432897 3.818700 22 O 4.026681 5.079418 4.481407 3.240289 3.952055 23 O 3.101123 4.482041 5.078736 4.704936 4.571264 11 12 13 14 15 11 H 0.000000 12 H 2.550152 0.000000 13 H 2.889174 4.192812 0.000000 14 H 1.769374 2.463988 2.306727 0.000000 15 C 4.337936 4.381002 2.684377 2.684404 0.000000 16 C 4.474786 3.996341 2.847708 3.349081 2.288301 17 C 4.120145 3.041172 3.349117 2.847404 2.288305 18 H 5.392542 5.272543 3.688971 3.688988 1.098529 19 H 5.075589 4.641427 3.322350 4.209203 3.255692 20 H 4.382537 2.662931 4.209049 3.321687 3.255780 21 H 3.818480 4.433893 2.253746 2.253895 1.096506 22 O 4.571227 4.706163 2.292439 3.261338 1.456753 23 O 3.952216 3.241872 3.261341 2.292315 1.456764 16 17 18 19 20 16 C 0.000000 17 C 1.347315 0.000000 18 H 2.947787 2.947824 0.000000 19 H 1.064830 2.244098 3.832204 0.000000 20 H 2.244176 1.064905 3.832434 2.896283 0.000000 21 H 3.043007 3.042976 1.862432 3.958271 3.958215 22 O 1.406688 2.263163 2.082734 2.067333 3.321287 23 O 2.263156 1.406673 2.082723 3.321195 2.067363 21 22 23 21 H 0.000000 22 O 2.084012 0.000000 23 O 2.084029 2.332891 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.8046159 1.0114520 0.9560390 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 377.3737738380 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000045 -0.000001 0.000147 Rot= 1.000000 0.000000 0.000008 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.447128613205E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000641162 -0.000787700 0.000256917 2 6 0.000641994 0.000788179 0.000265081 3 6 0.008852566 0.000708266 0.004293268 4 6 0.002298165 0.000126809 0.001318384 5 6 0.002295134 -0.000125601 0.001312846 6 6 0.008837034 -0.000706946 0.004285710 7 1 -0.000138622 0.000074892 0.000167938 8 1 -0.000138311 -0.000075546 0.000168758 9 1 0.001138199 -0.000078818 0.000648367 10 1 -0.000452584 -0.000027856 0.000159116 11 1 -0.000452146 0.000026543 0.000159460 12 1 0.001136949 0.000078896 0.000647999 13 1 0.000248680 -0.000109291 -0.000467944 14 1 0.000248107 0.000110264 -0.000467930 15 6 -0.001826743 -0.000002684 0.000408595 16 6 -0.008265041 -0.003008370 -0.004620494 17 6 -0.008245469 0.002979337 -0.004626685 18 1 -0.000160529 -0.000000494 0.000184697 19 1 0.000364501 0.001218808 -0.000974956 20 1 0.000345555 -0.001188129 -0.000961269 21 1 0.000037129 0.000000341 0.000010541 22 8 -0.003707621 -0.000047253 -0.001090237 23 8 -0.003698111 0.000046353 -0.001078162 ------------------------------------------------------------------- Cartesian Forces: Max 0.008852566 RMS 0.002555040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000013927 at pt 25 Maximum DWI gradient std dev = 0.126212725 at pt 29 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25738 NET REACTION COORDINATE UP TO THIS POINT = 3.85850 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.052846 -0.729480 -0.673536 2 6 0 2.052052 0.731477 -0.672667 3 6 0 1.362183 1.415291 0.255936 4 6 0 0.755581 0.770382 1.466985 5 6 0 0.756064 -0.772418 1.465871 6 6 0 1.363611 -1.415170 0.254153 7 1 0 2.571584 -1.222514 -1.491023 8 1 0 2.570137 1.226049 -1.489635 9 1 0 1.242686 2.496609 0.207000 10 1 0 1.323936 1.130000 2.352160 11 1 0 1.324190 -1.132952 2.350817 12 1 0 1.245322 -2.496560 0.203877 13 1 0 -0.278680 1.150954 1.604509 14 1 0 -0.278032 -1.153850 1.602315 15 6 0 -2.379081 -0.000868 0.393161 16 6 0 -0.832477 0.672858 -1.152166 17 6 0 -0.832037 -0.671286 -1.153196 18 1 0 -3.427510 -0.000860 0.065427 19 1 0 -0.345468 1.453587 -1.698990 20 1 0 -0.344528 -1.450758 -1.701151 21 1 0 -2.212023 -0.001723 1.476856 22 8 0 -1.719476 1.166132 -0.177502 23 8 0 -1.718911 -1.166595 -0.179450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460957 0.000000 3 C 2.437411 1.343809 0.000000 4 C 2.917929 2.502091 1.500171 0.000000 5 C 2.502109 2.917983 2.572429 1.542800 0.000000 6 C 1.343809 2.437424 2.830461 2.572410 1.500168 7 H 1.086488 2.181215 3.387112 4.002413 3.498846 8 H 2.181216 1.086486 2.131193 3.498835 4.002468 9 H 3.440836 2.131802 1.089001 2.191961 3.536678 10 H 3.625440 3.136646 2.115894 1.111705 2.174208 11 H 3.136947 3.625924 3.299016 2.174202 1.111701 12 H 2.131788 3.440838 3.913942 3.536693 2.191956 13 H 3.763182 3.285392 2.140317 1.110605 2.188441 14 H 3.285206 3.762883 3.332195 2.188455 1.110613 15 C 4.616350 4.615978 4.002673 3.402062 3.402224 16 C 3.243566 2.924699 2.711179 3.064537 3.386208 17 C 2.925066 3.242934 3.339769 3.385895 3.064605 18 H 5.577746 5.577338 4.998294 4.478552 4.478709 19 H 3.401359 2.706082 2.596011 3.420887 4.023035 20 H 2.706222 3.400518 3.867466 4.022535 3.420743 21 H 4.831452 4.831187 4.034046 3.066418 3.066534 22 O 4.250860 3.828647 3.121951 2.997810 3.547809 23 O 3.829013 4.250423 4.043370 3.547639 2.997993 6 7 8 9 10 6 C 0.000000 7 H 2.131186 0.000000 8 H 3.387114 2.448564 0.000000 9 H 3.913931 4.298968 2.501004 0.000000 10 H 3.298651 4.675575 4.040004 2.544786 0.000000 11 H 2.115939 4.040265 4.676146 4.216195 2.262952 12 H 1.089002 2.500970 4.298946 4.993171 4.215832 13 H 3.332502 4.831115 4.206558 2.465436 1.768558 14 H 2.140284 4.206395 4.830749 4.193487 2.888691 15 C 4.003412 5.436143 5.435532 4.403321 4.339225 16 C 3.340717 3.910868 3.463768 3.078912 4.139976 17 C 2.711985 3.464479 3.909970 4.023701 4.492257 18 H 4.999073 6.316970 6.316273 5.297936 5.392980 19 H 3.868524 3.964083 2.931955 2.691268 4.393567 20 H 2.596579 2.932569 3.962993 4.662832 5.086592 21 H 4.034599 5.760341 5.759909 4.448507 3.814441 22 O 4.044115 5.083715 4.486209 3.269926 3.957633 23 O 3.122778 4.486836 5.083037 4.726464 4.576278 11 12 13 14 15 11 H 0.000000 12 H 2.544602 0.000000 13 H 2.888320 4.193890 0.000000 14 H 1.768560 2.465584 2.304805 0.000000 15 C 4.339152 4.404611 2.684351 2.684367 0.000000 16 C 4.492554 4.025085 2.852109 3.351333 2.287777 17 C 4.140115 3.080372 3.351373 2.851777 2.287799 18 H 5.392893 5.299344 3.689252 3.689258 1.098460 19 H 5.087128 4.664244 3.318004 4.207361 3.260079 20 H 4.393639 2.692667 4.207212 3.317449 3.260020 21 H 3.814222 4.449486 2.254501 2.254653 1.096496 22 O 4.576252 4.727662 2.291657 3.260035 1.456923 23 O 3.957757 3.271455 3.260033 2.291503 1.456924 16 17 18 19 20 16 C 0.000000 17 C 1.344144 0.000000 18 H 2.944593 2.944655 0.000000 19 H 1.070389 2.247159 3.837651 0.000000 20 H 2.247048 1.070279 3.837680 2.904346 0.000000 21 H 3.044662 3.044643 1.862671 3.960802 3.960679 22 O 1.407145 2.261776 2.082850 2.070133 3.325673 23 O 2.261753 1.407145 2.082839 3.325763 2.070085 21 22 23 21 H 0.000000 22 O 2.084080 0.000000 23 O 2.084092 2.332728 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7994626 1.0040269 0.9504611 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.8877120672 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000296 0.000002 0.000215 Rot= 1.000000 -0.000001 0.000045 0.000001 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.462332947122E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-08 -V/T= 0.9988 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001115782 0.000365728 0.000125018 2 6 0.001123452 -0.000367915 0.000126731 3 6 0.007169778 0.000738271 0.004200866 4 6 0.002439812 -0.000011118 0.001143334 5 6 0.002435833 0.000011264 0.001138070 6 6 0.007162366 -0.000735919 0.004192353 7 1 0.000060132 -0.000045899 -0.000281418 8 1 0.000060760 0.000046379 -0.000281025 9 1 0.001130654 0.000157340 0.000667852 10 1 -0.000271427 0.000021357 0.000462445 11 1 -0.000271673 -0.000022643 0.000460401 12 1 0.001128627 -0.000156189 0.000666534 13 1 0.000064805 -0.000027583 -0.000476373 14 1 0.000064983 0.000028814 -0.000476231 15 6 -0.001807390 -0.000000310 0.000436424 16 6 -0.005906625 0.002141030 -0.004907524 17 6 -0.005936878 -0.002093889 -0.004894430 18 1 -0.000198439 -0.000000683 0.000209396 19 1 -0.001081292 -0.000849084 0.000125010 20 1 -0.001054645 0.000806059 0.000103457 21 1 0.000015474 0.000000180 -0.000015256 22 8 -0.003726943 -0.000216516 -0.001368781 23 8 -0.003717148 0.000211325 -0.001356853 ------------------------------------------------------------------- Cartesian Forces: Max 0.007169778 RMS 0.002176575 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000009590 at pt 25 Maximum DWI gradient std dev = 0.099399197 at pt 59 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25747 NET REACTION COORDINATE UP TO THIS POINT = 4.11598 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.055106 -0.729258 -0.673472 2 6 0 2.054324 0.731253 -0.672599 3 6 0 1.377139 1.416517 0.264180 4 6 0 0.760673 0.770365 1.469469 5 6 0 0.761149 -0.772403 1.468347 6 6 0 1.378577 -1.416400 0.262402 7 1 0 2.570129 -1.221803 -1.494969 8 1 0 2.568701 1.225341 -1.493567 9 1 0 1.272517 2.500208 0.224237 10 1 0 1.316043 1.130556 2.362848 11 1 0 1.316291 -1.133541 2.361482 12 1 0 1.275129 -2.500147 0.221102 13 1 0 -0.276601 1.149892 1.592274 14 1 0 -0.275954 -1.152762 1.590075 15 6 0 -2.382845 -0.000866 0.393907 16 6 0 -0.844825 0.674021 -1.160466 17 6 0 -0.844446 -0.672415 -1.161521 18 1 0 -3.432891 -0.000878 0.071028 19 1 0 -0.362440 1.450191 -1.708827 20 1 0 -0.361140 -1.447647 -1.710797 21 1 0 -2.211209 -0.001723 1.476874 22 8 0 -1.725541 1.165837 -0.179789 23 8 0 -1.724955 -1.166303 -0.181733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460512 0.000000 3 C 2.437864 1.343772 0.000000 4 C 2.918326 2.502703 1.500088 0.000000 5 C 2.502714 2.918379 2.573098 1.542768 0.000000 6 C 1.343769 2.437883 2.832918 2.573083 1.500084 7 H 1.087523 2.181003 3.388003 4.003843 3.500802 8 H 2.181008 1.087518 2.132145 3.500794 4.003894 9 H 3.442060 2.131839 1.089462 2.192018 3.538260 10 H 3.636531 3.149356 2.118942 1.111890 2.174693 11 H 3.149641 3.637004 3.302298 2.174685 1.111887 12 H 2.131824 3.442063 3.918229 3.538268 2.192008 13 H 3.755219 3.276907 2.137704 1.111332 2.188035 14 H 3.276712 3.754917 3.330452 2.188049 1.111338 15 C 4.622257 4.621894 4.020358 3.410767 3.410921 16 C 3.258214 2.940469 2.741904 3.082769 3.403227 17 C 2.940889 3.257637 3.366259 3.402959 3.082878 18 H 5.585959 5.585565 5.018237 4.487364 4.487507 19 H 3.415625 2.726058 2.630595 3.438767 4.036931 20 H 2.725871 3.414664 3.889163 4.036352 3.438378 21 H 4.832674 4.832418 4.044536 3.070546 3.070656 22 O 4.257746 3.836549 3.144292 3.009603 3.557633 23 O 3.836884 4.257302 4.061131 3.557457 3.009756 6 7 8 9 10 6 C 0.000000 7 H 2.132139 0.000000 8 H 3.388011 2.447145 0.000000 9 H 3.918229 4.300329 2.501245 0.000000 10 H 3.301934 4.689251 4.055869 2.539980 0.000000 11 H 2.118968 4.056121 4.689804 4.215906 2.264097 12 H 1.089457 2.501218 4.300312 5.000357 4.215537 13 H 3.330769 4.822849 4.198077 2.468733 1.769371 14 H 2.137684 4.197910 4.822477 4.196125 2.888801 15 C 4.021109 5.439714 5.439113 4.432362 4.340347 16 C 3.367184 3.920198 3.473769 3.120176 4.158307 17 C 2.742790 3.474526 3.919350 4.058003 4.509944 18 H 5.019019 6.322915 6.322238 5.331020 5.393047 19 H 3.890273 3.973065 2.947624 2.740868 4.415656 20 H 2.630799 2.947868 3.971905 4.690283 5.104377 21 H 4.045097 5.760350 5.759926 4.468232 3.809004 22 O 4.061899 5.087563 4.491110 3.306378 3.964528 23 O 3.145109 4.491705 5.086881 4.753204 4.582371 11 12 13 14 15 11 H 0.000000 12 H 2.539790 0.000000 13 H 2.888434 4.196518 0.000000 14 H 1.769373 2.468885 2.302655 0.000000 15 C 4.340265 4.433626 2.682646 2.682661 0.000000 16 C 4.510191 4.059345 2.850774 3.350556 2.288461 17 C 4.158482 3.121674 3.350618 2.850473 2.288451 18 H 5.392943 5.332384 3.687903 3.687898 1.098567 19 H 5.105020 4.691634 3.315844 4.203046 3.257160 20 H 4.415416 2.741782 4.202932 3.315112 3.257337 21 H 3.808779 4.469188 2.254383 2.254533 1.096484 22 O 4.582350 4.754384 2.289080 3.257241 1.456836 23 O 3.964617 3.307857 3.257236 2.288906 1.456854 16 17 18 19 20 16 C 0.000000 17 C 1.346437 0.000000 18 H 2.944513 2.944519 0.000000 19 H 1.065755 2.244399 3.834208 0.000000 20 H 2.244614 1.065961 3.834540 2.897839 0.000000 21 H 3.046177 3.046145 1.862501 3.959127 3.959128 22 O 1.406866 2.262586 2.083069 2.068057 3.322029 23 O 2.262596 1.406843 2.083063 3.321822 2.068135 21 22 23 21 H 0.000000 22 O 2.084130 0.000000 23 O 2.084146 2.332140 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7942780 0.9964614 0.9447522 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 376.3860716204 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000156 -0.000003 0.000168 Rot= 1.000000 0.000001 -0.000002 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.475892325028E-01 A.U. after 11 cycles NFock= 10 Conv=0.86D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000949012 -0.000402026 -0.000000819 2 6 0.000948237 0.000400456 0.000004706 3 6 0.006873173 0.000576705 0.003604054 4 6 0.002223280 0.000090097 0.001175441 5 6 0.002222824 -0.000090353 0.001174204 6 6 0.006859078 -0.000571881 0.003594944 7 1 -0.000109009 0.000078245 0.000195282 8 1 -0.000107927 -0.000078435 0.000194561 9 1 0.000923913 -0.000143197 0.000518100 10 1 -0.000294221 -0.000012547 0.000144814 11 1 -0.000295190 0.000012159 0.000144311 12 1 0.000924197 0.000141184 0.000518531 13 1 0.000246131 -0.000087464 -0.000350388 14 1 0.000246711 0.000088279 -0.000351137 15 6 -0.001654159 -0.000004865 0.000289664 16 6 -0.006444419 -0.002160729 -0.003497541 17 6 -0.006384932 0.002077237 -0.003523300 18 1 -0.000153372 -0.000000227 0.000191864 19 1 0.000154875 0.000845403 -0.000736815 20 1 0.000102034 -0.000763846 -0.000696687 21 1 0.000056257 0.000000548 -0.000008566 22 8 -0.003646188 0.000015468 -0.001297314 23 8 -0.003640306 -0.000010214 -0.001287909 ------------------------------------------------------------------- Cartesian Forces: Max 0.006873173 RMS 0.002049035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000006464 at pt 24 Maximum DWI gradient std dev = 0.106613865 at pt 29 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25754 NET REACTION COORDINATE UP TO THIS POINT = 4.37351 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.057539 -0.729629 -0.673186 2 6 0 2.056762 0.731621 -0.672298 3 6 0 1.392162 1.417605 0.272453 4 6 0 0.766152 0.770373 1.472036 5 6 0 0.766623 -0.772405 1.470904 6 6 0 1.393513 -1.417464 0.270615 7 1 0 2.571077 -1.222160 -1.494395 8 1 0 2.569654 1.225687 -1.492997 9 1 0 1.296954 2.501854 0.238316 10 1 0 1.311487 1.131040 2.370671 11 1 0 1.311742 -1.134052 2.369261 12 1 0 1.299510 -2.501784 0.235138 13 1 0 -0.272628 1.148906 1.583786 14 1 0 -0.271976 -1.151752 1.581594 15 6 0 -2.386740 -0.000880 0.394655 16 6 0 -0.858877 0.672865 -1.169786 17 6 0 -0.858385 -0.671311 -1.170792 18 1 0 -3.438182 -0.000888 0.076537 19 1 0 -0.369834 1.452961 -1.714327 20 1 0 -0.369231 -1.449902 -1.716700 21 1 0 -2.209773 -0.001702 1.476783 22 8 0 -1.731859 1.165804 -0.182249 23 8 0 -1.731272 -1.166273 -0.184150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461251 0.000000 3 C 2.438765 1.343437 0.000000 4 C 2.918847 2.503067 1.499932 0.000000 5 C 2.503081 2.918881 2.573660 1.542778 0.000000 6 C 1.343431 2.438760 2.835070 2.573640 1.499928 7 H 1.086596 2.181197 3.388208 4.003455 3.500190 8 H 2.181196 1.086603 2.130759 3.500193 4.003498 9 H 3.442646 2.130787 1.088957 2.191311 3.538544 10 H 3.644688 3.158264 2.119233 1.111313 2.174755 11 H 3.158521 3.645116 3.303638 2.174745 1.111301 12 H 2.130773 3.442641 3.920662 3.538559 2.191310 13 H 3.748666 3.269572 2.136192 1.111233 2.187286 14 H 3.269382 3.748352 3.329384 2.187299 1.111235 15 C 4.628496 4.628137 4.038209 3.419986 3.420126 16 C 3.274002 2.958361 2.775224 3.103136 3.421154 17 C 2.958653 3.273346 3.392858 3.420835 3.103132 18 H 5.594292 5.593902 5.038128 4.496519 4.496653 19 H 3.426341 2.737613 2.655781 3.450985 4.048393 20 H 2.738052 3.425677 3.909198 4.048055 3.451084 21 H 4.833446 4.833181 4.054476 3.074451 3.074565 22 O 4.265352 3.844778 3.166965 3.022099 3.568190 23 O 3.845114 4.264914 4.079308 3.568007 3.022220 6 7 8 9 10 6 C 0.000000 7 H 2.130742 0.000000 8 H 3.388198 2.447848 0.000000 9 H 3.920640 4.300460 2.499162 0.000000 10 H 3.303306 4.697111 4.064464 2.535012 0.000000 11 H 2.119274 4.064668 4.697632 4.214375 2.265092 12 H 1.088966 2.499121 4.300437 5.003640 4.214031 13 H 3.329669 4.814957 4.189398 2.470697 1.768877 14 H 2.136146 4.189226 4.814581 4.196996 2.888103 15 C 4.038862 5.444261 5.443670 4.456200 4.343129 16 C 3.393742 3.932057 3.487822 3.158411 4.177947 17 C 2.775868 3.488461 3.931141 4.086569 4.527557 18 H 5.038812 6.330129 6.329457 5.358302 5.394782 19 H 3.910080 3.981657 2.956557 2.773296 4.429186 20 H 2.656641 2.957482 3.980687 4.713240 5.117878 21 H 4.054983 5.759682 5.759253 4.483160 3.805445 22 O 4.079989 5.093069 4.497184 3.337007 3.972477 23 O 3.167679 4.497785 5.092398 4.775331 4.589460 11 12 13 14 15 11 H 0.000000 12 H 2.534822 0.000000 13 H 2.887749 4.197381 0.000000 14 H 1.768868 2.470849 2.300660 0.000000 15 C 4.343031 4.457398 2.684309 2.684317 0.000000 16 C 4.527846 4.087889 2.855252 3.353174 2.288181 17 C 4.177985 3.159712 3.353208 2.854878 2.288224 18 H 5.394667 5.359605 3.689792 3.689790 1.098513 19 H 5.118205 4.714566 3.313526 4.202048 3.260271 20 H 4.429504 2.775035 4.201945 3.313170 3.260034 21 H 3.805233 4.484101 2.255633 2.255806 1.096504 22 O 4.589450 4.776464 2.290966 3.257832 1.456996 23 O 3.972516 3.338417 3.257806 2.290766 1.456981 16 17 18 19 20 16 C 0.000000 17 C 1.344176 0.000000 18 H 2.942801 2.942898 0.000000 19 H 1.069691 2.246473 3.838702 0.000000 20 H 2.246109 1.069341 3.838463 2.902864 0.000000 21 H 3.047013 3.047012 1.862708 3.960380 3.960203 22 O 1.407237 2.261673 2.083189 2.069985 3.324637 23 O 2.261632 1.407261 2.083176 3.324958 2.069857 21 22 23 21 H 0.000000 22 O 2.084193 0.000000 23 O 2.084200 2.332078 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7894100 0.9886974 0.9388331 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.8809517984 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000290 0.000006 0.000206 Rot= 1.000000 -0.000003 0.000020 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.488097350462E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000955291 0.000115900 0.000486287 2 6 0.000964582 -0.000111079 0.000490504 3 6 0.005814193 0.000167175 0.002945123 4 6 0.002320478 -0.000017805 0.001064488 5 6 0.002313534 0.000021071 0.001055498 6 6 0.005813975 -0.000176035 0.002948075 7 1 0.000070658 -0.000051892 -0.000234399 8 1 0.000069606 0.000051401 -0.000230538 9 1 0.000909434 0.000128895 0.000526152 10 1 -0.000169438 0.000017892 0.000346082 11 1 -0.000167073 -0.000020286 0.000347057 12 1 0.000905092 -0.000124437 0.000523816 13 1 0.000094359 -0.000022022 -0.000348316 14 1 0.000091588 0.000022858 -0.000346871 15 6 -0.001599505 0.000005066 0.000300092 16 6 -0.004679331 0.001565500 -0.003571058 17 6 -0.004784280 -0.001421472 -0.003526796 18 1 -0.000173490 -0.000000989 0.000207062 19 1 -0.000854135 -0.000609248 0.000042393 20 1 -0.000765642 0.000472772 -0.000025639 21 1 0.000037151 -0.000000328 -0.000035009 22 8 -0.003589945 -0.000151037 -0.001485985 23 8 -0.003577104 0.000138101 -0.001478019 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814193 RMS 0.001754806 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000004268 at pt 24 Maximum DWI gradient std dev = 0.083714859 at pt 59 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25756 NET REACTION COORDINATE UP TO THIS POINT = 4.63108 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.060482 -0.729539 -0.672376 2 6 0 2.059718 0.731536 -0.671490 3 6 0 1.406833 1.418105 0.279971 4 6 0 0.772143 0.770333 1.474717 5 6 0 0.772604 -0.772372 1.473585 6 6 0 1.408324 -1.418015 0.278229 7 1 0 2.570589 -1.221545 -1.497313 8 1 0 2.569207 1.225104 -1.495844 9 1 0 1.325814 2.504387 0.254541 10 1 0 1.305644 1.131761 2.380155 11 1 0 1.305846 -1.134798 2.378806 12 1 0 1.328398 -2.504319 0.251403 13 1 0 -0.269041 1.147872 1.572930 14 1 0 -0.268424 -1.150687 1.570697 15 6 0 -2.390905 -0.000860 0.395340 16 6 0 -0.871190 0.673747 -1.177432 17 6 0 -0.870935 -0.672077 -1.178541 18 1 0 -3.444227 -0.000912 0.083242 19 1 0 -0.386436 1.450383 -1.723975 20 1 0 -0.384490 -1.448341 -1.725555 21 1 0 -2.208089 -0.001726 1.476500 22 8 0 -1.739072 1.165581 -0.185241 23 8 0 -1.738446 -1.166046 -0.187185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461075 0.000000 3 C 2.438564 1.342727 0.000000 4 C 2.918808 2.503110 1.499953 0.000000 5 C 2.503121 2.918861 2.573937 1.542705 0.000000 6 C 1.342743 2.438617 2.836122 2.573942 1.499957 7 H 1.087566 2.181169 3.388336 4.004366 3.501534 8 H 2.181176 1.087542 2.131169 3.501498 4.004398 9 H 3.443426 2.130528 1.089595 2.191421 3.539669 10 H 3.654061 3.168808 2.122028 1.111337 2.175252 11 H 3.169136 3.654563 3.306451 2.175256 1.111361 12 H 2.130530 3.443446 3.923312 3.539670 2.191410 13 H 3.740688 3.260963 2.133852 1.111866 2.186831 14 H 3.260759 3.740377 3.327335 2.186849 1.111887 15 C 4.635282 4.634930 4.055809 3.429966 3.430107 16 C 3.289223 2.974817 2.804903 3.121500 3.438198 17 C 2.975350 3.288763 3.418238 3.438027 3.121707 18 H 5.603898 5.603527 5.058171 4.506528 4.506647 19 H 3.441704 2.758285 2.689360 3.469352 4.063054 20 H 2.757490 3.440505 3.930329 4.062272 3.468472 21 H 4.834054 4.833810 4.063898 3.078614 3.078707 22 O 4.273803 3.854302 3.190127 3.036097 3.579928 23 O 3.854582 4.273339 4.097421 3.579740 3.036200 6 7 8 9 10 6 C 0.000000 7 H 2.131199 0.000000 8 H 3.388372 2.446650 0.000000 9 H 3.923341 4.301282 2.499288 0.000000 10 H 3.306054 4.708810 4.077827 2.530363 0.000000 11 H 2.122059 4.078161 4.709366 4.213854 2.266560 12 H 1.089570 2.499310 4.301287 5.008707 4.213452 13 H 3.327699 4.806665 4.180788 2.474236 1.769605 14 H 2.133875 4.180635 4.806268 4.199218 2.888335 15 C 4.056623 5.448728 5.448144 4.484427 4.345893 16 C 3.419152 3.942118 3.498816 3.198221 4.195808 17 C 2.805998 3.499660 3.941390 4.119388 4.544848 18 H 5.058997 6.337674 6.337035 5.390655 5.396297 19 H 3.931627 3.991813 2.972982 2.820860 4.450678 20 H 2.688913 2.972545 3.990539 4.740251 5.135205 21 H 4.064502 5.759105 5.758689 4.501362 3.801014 22 O 4.098277 5.098341 4.503609 3.373328 3.981544 23 O 3.190966 4.504143 5.097653 4.801760 4.597568 11 12 13 14 15 11 H 0.000000 12 H 2.530205 0.000000 13 H 2.887956 4.199613 0.000000 14 H 1.769638 2.474409 2.298561 0.000000 15 C 4.345793 4.485671 2.684885 2.684863 0.000000 16 C 4.545013 4.120662 2.855148 3.353222 2.288720 17 C 4.196093 3.199831 3.353369 2.854890 2.288655 18 H 5.396156 5.391964 3.690620 3.690559 1.098586 19 H 5.136126 4.741565 3.312835 4.199329 3.258144 20 H 4.449867 2.820893 4.199244 3.311699 3.258696 21 H 3.800756 4.502286 2.256277 2.256387 1.096508 22 O 4.597565 4.802937 2.291827 3.257488 1.456896 23 O 3.981582 3.374740 3.257511 2.291583 1.456948 16 17 18 19 20 16 C 0.000000 17 C 1.345824 0.000000 18 H 2.943635 2.943534 0.000000 19 H 1.066237 2.244343 3.836975 0.000000 20 H 2.245121 1.066976 3.837810 2.898725 0.000000 21 H 3.047445 3.047391 1.862580 3.958546 3.958707 22 O 1.406970 2.262144 2.083349 2.068439 3.322656 23 O 2.262203 1.406900 2.083352 3.321951 2.068688 21 22 23 21 H 0.000000 22 O 2.084219 0.000000 23 O 2.084239 2.331628 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7850835 0.9808538 0.9327624 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 375.3746839459 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000249 -0.000012 0.000188 Rot= 1.000000 0.000006 -0.000007 -0.000003 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.498971363808E-01 A.U. after 12 cycles NFock= 11 Conv=0.70D-08 -V/T= 0.9987 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001217565 -0.000073455 -0.000251894 2 6 0.001212270 0.000052612 -0.000258653 3 6 0.005221131 0.000652797 0.003131172 4 6 0.002057775 0.000069082 0.001010641 5 6 0.002066284 -0.000079496 0.001022624 6 6 0.005199389 -0.000618955 0.003100347 7 1 -0.000064022 0.000075928 0.000191494 8 1 -0.000058738 -0.000073769 0.000181703 9 1 0.000694429 -0.000201825 0.000381384 10 1 -0.000160008 -0.000002461 0.000107666 11 1 -0.000168230 0.000006473 0.000098482 12 1 0.000701285 0.000191745 0.000384878 13 1 0.000238049 -0.000072515 -0.000235048 14 1 0.000247805 0.000074007 -0.000239097 15 6 -0.001491970 -0.000015937 0.000194829 16 6 -0.005043769 -0.001627885 -0.002572817 17 6 -0.004817465 0.001325508 -0.002667849 18 1 -0.000134492 0.000000752 0.000188170 19 1 0.000089556 0.000659462 -0.000579926 20 1 -0.000099557 -0.000369082 -0.000436300 21 1 0.000065973 0.000001602 -0.000027632 22 8 -0.003482654 0.000065772 -0.001367541 23 8 -0.003490603 -0.000040360 -0.001356631 ------------------------------------------------------------------- Cartesian Forces: Max 0.005221131 RMS 0.001651534 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000003258 at pt 23 Maximum DWI gradient std dev = 0.094736265 at pt 29 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25758 NET REACTION COORDINATE UP TO THIS POINT = 4.88866 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.063508 -0.729715 -0.672316 2 6 0 2.062748 0.731688 -0.671410 3 6 0 1.421705 1.419174 0.288349 4 6 0 0.778530 0.770358 1.477675 5 6 0 0.778998 -0.772381 1.476510 6 6 0 1.422805 -1.418946 0.286338 7 1 0 2.572153 -1.221999 -1.496787 8 1 0 2.570732 1.225472 -1.495460 9 1 0 1.349155 2.505344 0.267875 10 1 0 1.303059 1.132127 2.387668 11 1 0 1.303402 -1.135200 2.386057 12 1 0 1.351549 -2.505234 0.264574 13 1 0 -0.263772 1.146880 1.565951 14 1 0 -0.263055 -1.149696 1.563827 15 6 0 -2.395284 -0.000915 0.395900 16 6 0 -0.884875 0.672829 -1.185877 17 6 0 -0.884124 -0.671386 -1.186766 18 1 0 -3.450292 -0.000913 0.089720 19 1 0 -0.394529 1.452893 -1.729365 20 1 0 -0.395342 -1.448803 -1.732628 21 1 0 -2.206035 -0.001651 1.476004 22 8 0 -1.746550 1.165592 -0.188505 23 8 0 -1.745961 -1.166075 -0.190306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461403 0.000000 3 C 2.439777 1.343395 0.000000 4 C 2.919563 2.503853 1.499711 0.000000 5 C 2.503845 2.919555 2.574434 1.542740 0.000000 6 C 1.343337 2.439679 2.838121 2.574379 1.499682 7 H 1.086654 2.181199 3.389105 4.004247 3.501151 8 H 2.181192 1.086705 2.130670 3.501235 4.004290 9 H 3.443816 2.130101 1.088784 2.190754 3.539684 10 H 3.661726 3.177332 2.122172 1.110898 2.175316 11 H 3.177393 3.661965 3.307446 2.175270 1.110816 12 H 2.130050 3.443767 3.925106 3.539699 2.190749 13 H 3.734659 3.254361 2.132427 1.111735 2.186077 14 H 3.254169 3.734334 3.326312 2.186077 1.111695 15 C 4.642527 4.642188 4.074018 3.440668 3.440777 16 C 3.305123 2.992762 2.837373 3.141805 3.456214 17 C 2.992757 3.304280 3.444307 3.455762 3.141531 18 H 5.613718 5.613344 5.078627 4.517102 4.517216 19 H 3.452980 2.770851 2.714961 3.482388 4.075126 20 H 2.772597 3.452960 3.951113 4.075377 3.483560 21 H 4.834702 4.834427 4.073053 3.082796 3.082928 22 O 4.282850 3.864224 3.213959 3.050967 3.592550 23 O 3.864556 4.282433 4.116641 3.592352 3.051015 6 7 8 9 10 6 C 0.000000 7 H 2.130569 0.000000 8 H 3.389024 2.447472 0.000000 9 H 3.925025 4.301493 2.497934 0.000000 10 H 3.307250 4.716089 4.085877 2.526138 0.000000 11 H 2.122167 4.085798 4.716469 4.212167 2.267328 12 H 1.088840 2.497792 4.301429 5.010580 4.211920 13 H 3.326472 4.799419 4.172868 2.476279 1.769293 14 H 2.132276 4.172649 4.799063 4.199766 2.887585 15 C 4.074386 5.454241 5.453676 4.507610 4.350709 16 C 3.445044 3.954501 3.513186 3.234563 4.215239 17 C 2.837394 3.513565 3.953402 4.146701 4.562128 18 H 5.079030 6.346487 6.345828 5.417356 5.399879 19 H 3.951357 4.001292 2.983153 2.852553 4.464825 20 H 2.717126 2.985480 4.000699 4.762411 5.150010 21 H 4.073391 5.758282 5.757858 4.514862 3.798727 22 O 4.117053 5.105232 4.511168 3.403911 3.992231 23 O 3.214376 4.511777 5.104583 4.823794 4.606974 11 12 13 14 15 11 H 0.000000 12 H 2.525866 0.000000 13 H 2.887299 4.200092 0.000000 14 H 1.769198 2.476386 2.296577 0.000000 15 C 4.350587 4.508615 2.688828 2.688894 0.000000 16 C 4.562482 4.147949 2.860603 3.356953 2.288512 17 C 4.214909 3.235370 3.356840 2.860117 2.288660 18 H 5.399757 5.418475 3.694671 3.694749 1.098539 19 H 5.149553 4.763543 3.312076 4.199508 3.260879 20 H 4.466279 2.855957 4.199464 3.312639 3.259873 21 H 3.798588 4.515738 2.258229 2.258515 1.096559 22 O 4.606975 4.824775 2.297193 3.260672 1.457095 23 O 3.992144 3.405118 3.260534 2.297011 1.457002 16 17 18 19 20 16 C 0.000000 17 C 1.344215 0.000000 18 H 2.943202 2.943496 0.000000 19 H 1.069728 2.246481 3.841914 0.000000 20 H 2.244972 1.068293 3.840579 2.901697 0.000000 21 H 3.047294 3.047349 1.862783 3.958743 3.958304 22 O 1.407143 2.261590 2.083477 2.069964 3.323422 23 O 2.261460 1.407272 2.083449 3.324765 2.069508 21 22 23 21 H 0.000000 22 O 2.084269 0.000000 23 O 2.084260 2.331668 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7804503 0.9727840 0.9264831 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.8491867274 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000320 0.000024 0.000212 Rot= 1.000000 -0.000013 -0.000011 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.508689220024E-01 A.U. after 12 cycles NFock= 11 Conv=0.63D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766543 -0.000149399 0.000953157 2 6 0.000779748 0.000206326 0.000990686 3 6 0.004721546 -0.000410498 0.001665318 4 6 0.002195508 -0.000031899 0.000949845 5 6 0.002171548 0.000062727 0.000914494 6 6 0.004744594 0.000325383 0.001728041 7 1 0.000073824 -0.000059310 -0.000198409 8 1 0.000062612 0.000053697 -0.000173699 9 1 0.000721083 0.000172173 0.000402903 10 1 -0.000080638 0.000016671 0.000279427 11 1 -0.000059832 -0.000029704 0.000306943 12 1 0.000702780 -0.000151022 0.000394229 13 1 0.000078034 -0.000005280 -0.000244698 14 1 0.000049358 0.000002843 -0.000235830 15 6 -0.001416472 0.000029843 0.000201177 16 6 -0.003493420 0.001347713 -0.002640294 17 6 -0.003941999 -0.000761702 -0.002459867 18 1 -0.000140183 -0.000002847 0.000194617 19 1 -0.000795799 -0.000638070 0.000104616 20 1 -0.000429872 0.000077087 -0.000168753 21 1 0.000043839 -0.000002602 -0.000055071 22 8 -0.003396063 -0.000107439 -0.001451339 23 8 -0.003356738 0.000055311 -0.001457492 ------------------------------------------------------------------- Cartesian Forces: Max 0.004744594 RMS 0.001427645 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000002976 at pt 23 Maximum DWI gradient std dev = 0.093908208 at pt 59 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25750 NET REACTION COORDINATE UP TO THIS POINT = 5.14616 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.067523 -0.729720 -0.670299 2 6 0 2.066771 0.731768 -0.669394 3 6 0 1.435468 1.418770 0.294440 4 6 0 0.785354 0.770279 1.480319 5 6 0 0.785774 -0.772333 1.479230 6 6 0 1.437520 -1.418905 0.293085 7 1 0 2.573019 -1.221293 -1.498470 8 1 0 2.571750 1.225012 -1.496700 9 1 0 1.377154 2.507060 0.282809 10 1 0 1.299126 1.133095 2.395954 11 1 0 1.298983 -1.136166 2.395077 12 1 0 1.379967 -2.507064 0.279873 13 1 0 -0.258984 1.145878 1.556102 14 1 0 -0.258613 -1.148576 1.553605 15 6 0 -2.399894 -0.000792 0.396573 16 6 0 -0.896655 0.673696 -1.192686 17 6 0 -0.897058 -0.671735 -1.194098 18 1 0 -3.457015 -0.000954 0.097590 19 1 0 -0.413305 1.449367 -1.740197 20 1 0 -0.408039 -1.449784 -1.739678 21 1 0 -2.203650 -0.001807 1.475442 22 8 0 -1.754963 1.165472 -0.191942 23 8 0 -1.754250 -1.165907 -0.194037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461489 0.000000 3 C 2.438488 1.341451 0.000000 4 C 2.918752 2.502954 1.499832 0.000000 5 C 2.503033 2.918879 2.574249 1.542612 0.000000 6 C 1.341636 2.438794 2.837676 2.574368 1.499923 7 H 1.087675 2.181307 3.387991 4.004409 3.501787 8 H 2.181321 1.087533 2.129991 3.501519 4.004405 9 H 3.444092 2.129301 1.089914 2.191042 3.540561 10 H 3.669118 3.185388 2.125220 1.110848 2.175906 11 H 3.186280 3.670103 3.310438 2.176035 1.111096 12 H 2.129439 3.444247 3.926253 3.540567 2.191077 13 H 3.726575 3.245528 2.130123 1.112412 2.185626 14 H 3.245320 3.726236 3.323653 2.185691 1.112581 15 C 4.650523 4.650164 4.090915 3.451792 3.451942 16 C 3.320966 3.009834 2.864520 3.159658 3.472852 17 C 3.011058 3.321057 3.467944 3.473100 3.160495 18 H 5.625057 5.624710 5.098113 4.528183 4.528268 19 H 3.470966 2.795057 2.749299 3.502808 4.091265 20 H 2.791141 3.468337 3.970486 4.089163 3.499358 21 H 4.834975 4.834765 4.081174 3.087116 3.087132 22 O 4.293248 3.875785 3.237217 3.066895 3.606002 23 O 3.875956 4.292708 4.134424 3.605811 3.066994 6 7 8 9 10 6 C 0.000000 7 H 2.130277 0.000000 8 H 3.388230 2.446306 0.000000 9 H 3.926443 4.301589 2.497470 0.000000 10 H 3.309670 4.725726 4.096434 2.521755 0.000000 11 H 2.125442 4.097576 4.726629 4.211993 2.269261 12 H 1.089760 2.497816 4.301738 5.014126 4.211306 13 H 3.324372 4.791049 4.164002 2.480129 1.770090 14 H 2.130459 4.163964 4.790536 4.201706 2.888274 15 C 4.092371 5.459915 5.459333 4.535235 4.354994 16 C 3.469130 3.965239 3.525082 3.272387 4.232120 17 C 2.867095 3.526485 3.965078 4.178281 4.579204 18 H 5.099537 6.355938 6.355372 5.449186 5.402723 19 H 3.973257 4.013600 3.003361 2.901208 4.487782 20 H 2.745754 2.999516 4.011572 4.788944 5.166153 21 H 4.082187 5.757419 5.757009 4.531991 3.795363 22 O 4.135965 5.112249 4.519556 3.440262 4.003212 23 O 3.238625 4.519942 5.111526 4.850130 4.616987 11 12 13 14 15 11 H 0.000000 12 H 2.521906 0.000000 13 H 2.887709 4.202250 0.000000 14 H 1.770406 2.480490 2.294456 0.000000 15 C 4.354858 4.536779 2.691256 2.690951 0.000000 16 C 4.579134 4.179554 2.861017 3.357065 2.289193 17 C 4.233258 3.275037 3.357746 2.860920 2.288867 18 H 5.402469 5.450707 3.697281 3.696862 1.098588 19 H 5.168888 4.790600 3.313836 4.197900 3.258110 20 H 4.484248 2.897135 4.197839 3.310403 3.260465 21 H 3.794857 4.532991 2.259516 2.259282 1.096573 22 O 4.617011 4.851589 2.300868 3.262026 1.456866 23 O 4.003328 3.441890 3.262386 2.300323 1.457109 16 17 18 19 20 16 C 0.000000 17 C 1.345432 0.000000 18 H 2.945405 2.944789 0.000000 19 H 1.065392 2.243059 3.839930 0.000000 20 H 2.246579 1.068719 3.843295 2.899156 0.000000 21 H 3.046875 3.046708 1.862633 3.956207 3.957001 22 O 1.407134 2.261780 2.083593 2.068269 3.324043 23 O 2.262058 1.406807 2.083643 3.320903 2.069270 21 22 23 21 H 0.000000 22 O 2.084234 0.000000 23 O 2.084287 2.331380 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7771992 0.9647312 0.9200448 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 374.3431371727 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000335 -0.000052 0.000213 Rot= 1.000000 0.000029 0.000001 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.517273589355E-01 A.U. after 12 cycles NFock= 11 Conv=0.79D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001621403 0.000321650 -0.000809723 2 6 0.001617117 -0.000501455 -0.000935066 3 6 0.003773718 0.001225504 0.003289216 4 6 0.001747818 0.000048522 0.000822473 5 6 0.001799674 -0.000148358 0.000909661 6 6 0.003702790 -0.000963532 0.003090668 7 1 -0.000021277 0.000089469 0.000207580 8 1 0.000012001 -0.000073831 0.000140357 9 1 0.000420740 -0.000320428 0.000229066 10 1 -0.000045336 0.000006093 0.000036049 11 1 -0.000109509 0.000032541 -0.000063183 12 1 0.000466396 0.000267661 0.000250316 13 1 0.000231138 -0.000072050 -0.000110399 14 1 0.000326533 0.000084792 -0.000134216 15 6 -0.001337494 -0.000076878 0.000122948 16 6 -0.004360243 -0.001766224 -0.001692468 17 6 -0.003299762 0.000404457 -0.002111422 18 1 -0.000100301 0.000005777 0.000166415 19 1 0.000389354 0.000995996 -0.000670400 20 1 -0.000458857 0.000311001 -0.000034283 21 1 0.000065362 0.000006938 -0.000040512 22 8 -0.003177923 0.000118557 -0.001353390 23 8 -0.003263341 0.000003796 -0.001309689 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360243 RMS 0.001400096 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000005432 at pt 23 Maximum DWI gradient std dev = 0.157243108 at pt 29 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25726 NET REACTION COORDINATE UP TO THIS POINT = 5.40343 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.070918 -0.729759 -0.671062 2 6 0 2.070190 0.731592 -0.670190 3 6 0 1.450982 1.420581 0.303855 4 6 0 0.792489 0.770366 1.483821 5 6 0 0.793035 -0.772364 1.482500 6 6 0 1.450700 -1.419805 0.300891 7 1 0 2.575218 -1.222068 -1.498069 8 1 0 2.573652 1.225152 -1.497372 9 1 0 1.399071 2.507645 0.295543 10 1 0 1.298675 1.133080 2.403462 11 1 0 1.299901 -1.136209 2.400507 12 1 0 1.400788 -2.507320 0.291711 13 1 0 -0.252531 1.144830 1.551232 14 1 0 -0.251152 -1.147819 1.549790 15 6 0 -2.404726 -0.001078 0.396881 16 6 0 -0.910677 0.672555 -1.200499 17 6 0 -0.908534 -0.671712 -1.200717 18 1 0 -3.463761 -0.000929 0.104894 19 1 0 -0.417282 1.454757 -1.742429 20 1 0 -0.424581 -1.445865 -1.749751 21 1 0 -2.201054 -0.001442 1.474471 22 8 0 -1.763353 1.165455 -0.196172 23 8 0 -1.762867 -1.166011 -0.197560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461351 0.000000 3 C 2.441053 1.344205 0.000000 4 C 2.920321 2.504753 1.499571 0.000000 5 C 2.504522 2.920117 2.575093 1.542731 0.000000 6 C 1.343699 2.440344 2.840388 2.574765 1.499301 7 H 1.086567 2.181106 3.390343 4.004945 3.501742 8 H 2.181101 1.086878 2.131431 3.502411 4.005034 9 H 3.444777 2.130119 1.088335 2.190453 3.540425 10 H 3.676849 3.194333 2.124666 1.110641 2.175904 11 H 3.192836 3.675759 3.309977 2.175502 1.109970 12 H 2.129726 3.444402 3.928240 3.540393 2.190300 13 H 3.721704 3.240449 2.129306 1.112130 2.184849 14 H 3.240211 3.721442 3.323597 2.184714 1.111675 15 C 4.658634 4.658360 4.110505 3.463921 3.463976 16 C 3.337169 3.028247 2.898285 3.180553 3.491262 17 C 3.026720 3.335193 3.494101 3.489959 3.178855 18 H 5.636131 5.635775 5.120057 4.540045 4.540179 19 H 3.480097 2.803601 2.771075 3.512923 4.101842 20 H 2.811387 3.482909 3.993939 4.104745 3.519040 21 H 4.835649 4.835332 4.090215 3.091452 3.091757 22 O 4.303370 3.887028 3.262985 3.083959 3.620526 23 O 3.887471 4.303092 4.155803 3.620282 3.083861 6 7 8 9 10 6 C 0.000000 7 H 2.130704 0.000000 8 H 3.389774 2.447220 0.000000 9 H 3.927794 4.302456 2.497794 0.000000 10 H 3.310761 4.732676 4.104942 2.518498 0.000000 11 H 2.124042 4.102767 4.732011 4.209321 2.269291 12 H 1.088698 2.496893 4.302066 5.014967 4.209801 13 H 3.322905 4.785039 4.157853 2.482299 1.769936 14 H 2.128386 4.157322 4.784946 4.202237 2.886732 15 C 4.109295 5.466397 5.465901 4.557722 4.362093 16 C 3.494030 3.978644 3.540345 3.307663 4.252276 17 C 2.894901 3.539468 3.976394 4.203826 4.595557 18 H 5.118941 6.366313 6.365602 5.475074 5.408345 19 H 3.990943 4.022457 3.009727 2.925926 4.498488 20 H 2.778937 3.018646 4.023360 4.810320 5.183603 21 H 4.089542 5.756622 5.756231 4.543819 3.794505 22 O 4.154610 5.120391 4.528388 3.470474 4.016860 23 O 3.261882 4.529177 5.119821 4.872038 4.628626 11 12 13 14 15 11 H 0.000000 12 H 2.517368 0.000000 13 H 2.886945 4.202149 0.000000 14 H 1.769073 2.481917 2.292650 0.000000 15 C 4.362029 4.557878 2.697698 2.698535 0.000000 16 C 4.596251 4.204898 2.868488 3.363454 2.288577 17 C 4.249912 3.306019 3.362051 2.867772 2.289249 18 H 5.408436 5.475467 3.703601 3.704584 1.098551 19 H 5.179357 4.810526 3.312310 4.199965 3.262826 20 H 4.504927 2.937044 4.199737 3.317511 3.258284 21 H 3.794987 4.544405 2.261985 2.263178 1.096668 22 O 4.628599 4.872279 2.310072 3.269002 1.457350 23 O 4.016390 3.470909 3.267931 2.310594 1.456850 16 17 18 19 20 16 C 0.000000 17 C 1.344269 0.000000 18 H 2.945483 2.946822 0.000000 19 H 1.071899 2.248700 3.848722 0.000000 20 H 2.241800 1.065345 3.842416 2.900641 0.000000 21 H 3.045457 3.045735 1.862840 3.956110 3.954469 22 O 1.406655 2.261639 2.083862 2.070390 3.320378 23 O 2.261070 1.407317 2.083731 3.326506 2.068483 21 22 23 21 H 0.000000 22 O 2.084293 0.000000 23 O 2.084207 2.331466 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7724868 0.9564632 0.9134941 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.7953498784 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000408 0.000103 0.000245 Rot= 1.000000 -0.000061 -0.000065 0.000027 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.524823451290E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349682 -0.000535848 0.001730013 2 6 0.000332019 0.000996574 0.002096401 3 6 0.004074078 -0.001529211 -0.000160856 4 6 0.002157565 0.000020448 0.000836634 5 6 0.002048680 0.000249267 0.000630121 6 6 0.004207621 0.000866617 0.000315033 7 1 0.000082797 -0.000091212 -0.000206146 8 1 0.000005018 0.000054875 -0.000050914 9 1 0.000586527 0.000304658 0.000304233 10 1 -0.000052211 -0.000004270 0.000204470 11 1 0.000111873 -0.000099048 0.000483546 12 1 0.000480798 -0.000185976 0.000254950 13 1 0.000047587 0.000025529 -0.000180964 14 1 -0.000213760 -0.000062745 -0.000127385 15 6 -0.001251263 0.000159504 0.000162364 16 6 -0.001843554 0.002042964 -0.002270203 17 6 -0.003967964 0.000632003 -0.001456615 18 1 -0.000082227 -0.000013151 0.000158680 19 1 -0.001252202 -0.001488968 0.000571688 20 1 0.000415840 -0.001076717 -0.000665586 21 1 0.000034153 -0.000012871 -0.000072954 22 8 -0.003237898 -0.000136438 -0.001236233 23 8 -0.003033158 -0.000115987 -0.001320278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004207621 RMS 0.001314787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000012478 at pt 23 Maximum DWI gradient std dev = 0.268364697 at pt 58 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25637 NET REACTION COORDINATE UP TO THIS POINT = 5.65980 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.076197 -0.729742 -0.667254 2 6 0 2.075472 0.732123 -0.666100 3 6 0 1.461695 1.418258 0.306500 4 6 0 0.799812 0.770216 1.485764 5 6 0 0.800032 -0.772263 1.484998 6 6 0 1.466488 -1.419617 0.307065 7 1 0 2.578345 -1.220869 -1.497929 8 1 0 2.577398 1.225395 -1.494745 9 1 0 1.428366 2.508750 0.309915 10 1 0 1.296757 1.134254 2.409304 11 1 0 1.294844 -1.137357 2.411296 12 1 0 1.431773 -2.509062 0.307583 13 1 0 -0.246267 1.144343 1.542154 14 1 0 -0.247454 -1.146459 1.538308 15 6 0 -2.409498 -0.000492 0.397768 16 6 0 -0.919953 0.674174 -1.205723 17 6 0 -0.923266 -0.670875 -1.208627 18 1 0 -3.471062 -0.001024 0.114708 19 1 0 -0.445789 1.445593 -1.758879 20 1 0 -0.429324 -1.454575 -1.752070 21 1 0 -2.197648 -0.002137 1.473808 22 8 0 -1.772601 1.165521 -0.199059 23 8 0 -1.771570 -1.165844 -0.201858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461865 0.000000 3 C 2.437153 1.339199 0.000000 4 C 2.917965 2.501855 1.499570 0.000000 5 C 2.502518 2.918415 2.573914 1.542479 0.000000 6 C 1.340511 2.438830 2.837879 2.574715 1.500253 7 H 1.087832 2.181512 3.386423 4.003751 3.501642 8 H 2.181400 1.087153 2.127552 3.500062 4.003566 9 H 3.444179 2.127852 1.091006 2.190936 3.541280 10 H 3.680654 3.197845 2.128296 1.110137 2.176209 11 H 3.202208 3.684386 3.314992 2.177269 1.111828 12 H 2.128748 3.444950 3.927434 3.541348 2.191318 13 H 3.713155 3.230601 2.125795 1.112399 2.184350 14 H 3.230714 3.712744 3.319083 2.184758 1.113594 15 C 4.667712 4.667279 4.123993 3.475255 3.475454 16 C 3.352290 3.044195 2.917658 3.195453 3.505782 17 C 3.048497 3.354873 3.513990 3.507918 3.199321 18 H 5.649299 5.648999 5.136461 4.551370 4.551345 19 H 3.504874 2.839007 2.811589 3.540532 4.122341 20 H 2.824862 3.497853 4.008345 4.116313 3.529232 21 H 4.835216 4.835070 4.095231 3.095390 3.095045 22 O 4.315608 3.900464 3.283311 3.100355 3.634487 23 O 3.900268 4.314803 4.170133 3.634336 3.100569 6 7 8 9 10 6 C 0.000000 7 H 2.129255 0.000000 8 H 3.387732 2.446266 0.000000 9 H 3.928552 4.301256 2.494809 0.000000 10 H 3.312171 4.738727 4.109738 2.512766 0.000000 11 H 2.130005 4.115385 4.741804 4.210431 2.271613 12 H 1.089998 2.496786 4.301977 5.017813 4.208231 13 H 3.321576 4.776480 4.147579 2.486849 1.770021 14 H 2.127951 4.148423 4.775447 4.204506 2.888750 15 C 4.128609 5.473716 5.472983 4.586198 4.366950 16 C 3.516758 3.989318 3.552301 3.343266 4.265431 17 C 2.927262 3.556328 3.991536 4.236291 4.612637 18 H 5.140895 6.378396 6.377955 5.508308 5.411666 19 H 4.016760 4.040235 3.042682 2.987083 4.528482 20 H 2.799171 3.027421 4.035942 4.838464 5.196000 21 H 4.098345 5.755574 5.755016 4.561488 3.791755 22 O 4.175020 5.129585 4.539259 3.508490 4.028088 23 O 3.287616 4.539227 5.128655 4.899402 4.639315 11 12 13 14 15 11 H 0.000000 12 H 2.515141 0.000000 13 H 2.887315 4.205633 0.000000 14 H 1.772251 2.488207 2.290805 0.000000 15 C 4.366796 4.588727 2.701820 2.699723 0.000000 16 C 4.611919 4.237180 2.868055 3.361051 2.290219 17 C 4.271003 3.350228 3.364542 2.868546 2.288843 18 H 5.411047 5.510467 3.707933 3.705442 1.098654 19 H 5.204979 4.840950 3.320750 4.198752 3.255525 20 H 4.517411 2.969477 4.199975 3.309773 3.264544 21 H 3.790133 4.562614 2.264282 2.262054 1.096698 22 O 4.639657 4.901760 2.315592 3.269521 1.456512 23 O 4.028930 3.510722 3.271863 2.313327 1.457583 16 17 18 19 20 16 C 0.000000 17 C 1.345057 0.000000 18 H 2.950861 2.948080 0.000000 19 H 1.061085 2.238348 3.841263 0.000000 20 H 2.251840 1.074008 3.853548 2.900223 0.000000 21 H 3.044633 3.044129 1.862455 3.951608 3.955102 22 O 1.407765 2.261183 2.084238 2.066860 3.328834 23 O 2.262446 1.406484 2.084536 3.316868 2.070784 21 22 23 21 H 0.000000 22 O 2.083885 0.000000 23 O 2.084134 2.331367 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7707178 0.9485351 0.9069197 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 373.3099316378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000578 -0.000166 0.000354 Rot= 1.000000 0.000107 0.000028 -0.000047 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.530918462960E-01 A.U. after 13 cycles NFock= 12 Conv=0.38D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002165993 0.000633755 -0.001573458 2 6 0.002326712 -0.001809141 -0.002601750 3 6 0.002640407 0.003069044 0.004919560 4 6 0.001309901 -0.000153136 0.000522302 5 6 0.001536435 -0.000535311 0.000999811 6 6 0.002369857 -0.001343201 0.003685667 7 1 0.000003721 0.000127227 0.000211574 8 1 0.000193398 -0.000036227 -0.000127227 9 1 -0.000086870 -0.000734511 -0.000042798 10 1 0.000145786 0.000086745 0.000043984 11 1 -0.000258696 0.000177398 -0.000675204 12 1 0.000165390 0.000398418 0.000082085 13 1 -0.000064771 -0.000040692 0.000067828 14 1 0.000600282 0.000143179 -0.000049764 15 6 -0.001153937 -0.000344167 0.000164902 16 6 -0.005232556 -0.003289681 -0.000538855 17 6 -0.000988514 -0.002024687 -0.002189987 18 1 0.000035723 0.000027793 0.000072311 19 1 0.001632184 0.002685399 -0.001426485 20 1 -0.001630918 0.002375494 0.001081070 21 1 0.000044461 0.000021347 -0.000027962 22 8 -0.002674746 0.000247192 -0.001368234 23 8 -0.003079243 0.000317765 -0.001229371 ------------------------------------------------------------------- Cartesian Forces: Max 0.005232556 RMS 0.001630919 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000041449 at pt 23 Maximum DWI gradient std dev = 0.468346484 at pt 37 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25504 NET REACTION COORDINATE UP TO THIS POINT = 5.91484 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.080017 -0.729774 -0.668564 2 6 0 2.079140 0.731217 -0.668320 3 6 0 1.479807 1.421911 0.318304 4 6 0 0.806435 0.770332 1.489549 5 6 0 0.807033 -0.772395 1.487883 6 6 0 1.477065 -1.419659 0.313509 7 1 0 2.582439 -1.221946 -1.496636 8 1 0 2.580918 1.224490 -1.497082 9 1 0 1.452937 2.509326 0.323710 10 1 0 1.294494 1.134580 2.418976 11 1 0 1.296239 -1.137733 2.413677 12 1 0 1.456449 -2.509242 0.320801 13 1 0 -0.241804 1.142634 1.535282 14 1 0 -0.239173 -1.145942 1.534268 15 6 0 -2.414046 -0.001355 0.398326 16 6 0 -0.935826 0.671800 -1.213854 17 6 0 -0.930471 -0.672798 -1.212103 18 1 0 -3.477789 -0.000906 0.123944 19 1 0 -0.445137 1.456519 -1.759664 20 1 0 -0.457723 -1.442906 -1.767481 21 1 0 -2.193591 -0.001284 1.472833 22 8 0 -1.780810 1.165342 -0.204073 23 8 0 -1.780727 -1.165911 -0.204930 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460991 0.000000 3 C 2.442111 1.345245 0.000000 4 C 2.920578 2.505535 1.499934 0.000000 5 C 2.504509 2.920328 2.575950 1.542728 0.000000 6 C 1.343116 2.439826 2.841575 2.574660 1.499015 7 H 1.086446 2.180427 3.391133 4.005080 3.501645 8 H 2.180938 1.087173 2.132380 3.503571 4.005525 9 H 3.445229 2.130241 1.087760 2.191174 3.541495 10 H 3.691309 3.210883 2.128315 1.111177 2.177408 11 H 3.206392 3.688443 3.313014 2.175921 1.109003 12 H 2.129363 3.444805 3.931223 3.541764 2.190995 13 H 3.708598 3.226749 2.126729 1.113331 2.183951 14 H 3.225570 3.708058 3.320743 2.183438 1.111862 15 C 4.676050 4.675801 4.146586 3.486799 3.486687 16 C 3.370023 3.064499 2.957272 3.217696 3.524576 17 C 3.059692 3.365222 3.541100 3.521134 3.212283 18 H 5.661141 5.660666 5.161390 4.562265 4.562371 19 H 3.513798 2.844128 2.832765 3.548897 4.133104 20 H 2.855924 3.517192 4.038775 4.135791 3.556205 21 H 4.835287 4.835010 4.105153 3.097713 3.098158 22 O 4.325875 3.911931 3.312149 3.117407 3.648900 23 O 3.912865 4.325783 4.195436 3.648795 3.117206 6 7 8 9 10 6 C 0.000000 7 H 2.130157 0.000000 8 H 3.389433 2.446437 0.000000 9 H 3.929072 4.302537 2.497684 0.000000 10 H 3.315186 4.748056 4.122921 2.511010 0.000000 11 H 2.126707 4.117275 4.746002 4.206371 2.272320 12 H 1.089803 2.495609 4.302312 5.018570 4.207851 13 H 3.318521 4.770756 4.143632 2.491566 1.772341 14 H 2.123828 4.141696 4.770843 4.205909 2.887148 15 C 4.142406 5.481385 5.481325 4.611143 4.373402 16 C 3.539644 4.005550 3.571159 3.383311 4.287884 17 C 2.946443 3.566940 4.001346 4.262073 4.626210 18 H 5.157458 6.390898 6.390403 5.536536 5.415828 19 H 4.033027 4.050873 3.046275 3.008577 4.537730 20 H 2.841561 3.060191 4.052340 4.862494 5.219208 21 H 4.102382 5.754843 5.754898 4.573928 3.788419 22 O 4.190927 5.138852 4.549730 3.541464 4.042132 23 O 3.308531 4.550699 5.138835 4.923760 4.651250 11 12 13 14 15 11 H 0.000000 12 H 2.507356 0.000000 13 H 2.887425 4.206569 0.000000 14 H 1.769440 2.491229 2.288578 0.000000 15 C 4.372551 4.612617 2.705553 2.707493 0.000000 16 C 4.627688 4.265814 2.874213 3.367741 2.288535 17 C 4.280266 3.379306 3.364250 2.871291 2.290264 18 H 5.415403 5.538700 3.710952 3.713321 1.098561 19 H 5.213377 4.865349 3.316103 4.203000 3.264800 20 H 4.544403 3.026888 4.199987 3.322274 3.255148 21 H 3.788881 4.576005 2.263167 2.265781 1.096889 22 O 4.650269 4.925231 2.322588 3.277271 1.457756 23 O 4.040497 3.544043 3.275058 2.324134 1.456434 16 17 18 19 20 16 C 0.000000 17 C 1.344609 0.000000 18 H 2.950222 2.953859 0.000000 19 H 1.074462 2.251524 3.856040 0.000000 20 H 2.237647 1.060662 3.844171 2.899463 0.000000 21 H 3.041924 3.042249 1.862436 3.953646 3.948563 22 O 1.406143 2.262290 2.085058 2.070910 3.316287 23 O 2.260302 1.407300 2.084565 3.328383 2.066067 21 22 23 21 H 0.000000 22 O 2.084087 0.000000 23 O 2.083675 2.331253 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7660478 0.9404705 0.9004263 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.7616846378 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000741 0.000097 0.000388 Rot= 1.000000 -0.000083 -0.000088 0.000037 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.536788236909E-01 A.U. after 13 cycles NFock= 12 Conv=0.43D-08 -V/T= 0.9986 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000266888 -0.000427212 0.001454763 2 6 -0.000091968 0.002187188 0.003254565 3 6 0.003913215 -0.002882178 -0.001513649 4 6 0.001906184 0.000455790 0.000706892 5 6 0.001562834 0.000478445 0.000082768 6 6 0.004254281 0.000056348 0.000535030 7 1 0.000121262 -0.000169748 -0.000281737 8 1 -0.000139020 0.000029587 0.000079961 9 1 0.000225284 0.000437200 0.000156890 10 1 -0.000230218 -0.000166333 -0.000271334 11 1 0.000300643 -0.000192772 0.000611710 12 1 -0.000156873 0.000343758 -0.000054585 13 1 0.000417576 -0.000045458 -0.000049270 14 1 -0.000421360 -0.000088612 0.000100319 15 6 -0.001014158 0.000444896 0.000313250 16 6 -0.000408617 0.002758596 -0.002354413 17 6 -0.005080773 0.003034717 -0.000511498 18 1 0.000066335 -0.000037714 0.000004356 19 1 -0.001582966 -0.002498581 0.001312692 20 1 0.001862549 -0.002854671 -0.001494810 21 1 0.000003882 -0.000008970 -0.000064052 22 8 -0.003098342 -0.000351000 -0.001036233 23 8 -0.002676635 -0.000503277 -0.000981613 ------------------------------------------------------------------- Cartesian Forces: Max 0.005080773 RMS 0.001542199 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000061098 at pt 24 Maximum DWI gradient std dev = 0.506022781 at pt 27 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25472 NET REACTION COORDINATE UP TO THIS POINT = 6.16956 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.085606 -0.730047 -0.665993 2 6 0 2.085006 0.732492 -0.664060 3 6 0 1.488635 1.418932 0.320152 4 6 0 0.815215 0.770344 1.491432 5 6 0 0.815784 -0.772356 1.490968 6 6 0 1.495126 -1.421456 0.322029 7 1 0 2.584964 -1.220807 -1.498898 8 1 0 2.583492 1.225040 -1.495930 9 1 0 1.472751 2.508558 0.334043 10 1 0 1.299353 1.134542 2.420513 11 1 0 1.298299 -1.137307 2.422662 12 1 0 1.474175 -2.507992 0.330418 13 1 0 -0.231179 1.142634 1.533675 14 1 0 -0.231822 -1.145117 1.530262 15 6 0 -2.419158 -0.000460 0.399388 16 6 0 -0.944059 0.674242 -1.217700 17 6 0 -0.948217 -0.669975 -1.221587 18 1 0 -3.484861 -0.001088 0.132859 19 1 0 -0.466387 1.449619 -1.769505 20 1 0 -0.457095 -1.451472 -1.768918 21 1 0 -2.189976 -0.001702 1.472140 22 8 0 -1.791321 1.165529 -0.207455 23 8 0 -1.789934 -1.166020 -0.209660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462540 0.000000 3 C 2.438641 1.339975 0.000000 4 C 2.918828 2.501989 1.498686 0.000000 5 C 2.503342 2.918842 2.573963 1.542701 0.000000 6 C 1.342721 2.441274 2.840396 2.575611 1.499751 7 H 1.088088 2.182267 3.388083 4.004844 3.502914 8 H 2.181525 1.087704 2.129427 3.501127 4.004491 9 H 3.444449 2.127317 1.089830 2.189358 3.540406 10 H 3.690719 3.208346 2.127962 1.109153 2.175811 11 H 3.213332 3.693631 3.315288 2.177084 1.110884 12 H 2.127856 3.444247 3.926964 3.539728 2.189243 13 H 3.703103 3.219158 2.122909 1.111452 2.182921 14 H 3.219673 3.702453 3.316427 2.183297 1.112642 15 C 4.686176 4.685685 4.158341 3.499696 3.500318 16 C 3.384565 3.079796 2.972802 3.231668 3.539290 17 C 3.084863 3.387948 3.560722 3.541848 3.237304 18 H 5.674474 5.674208 5.175635 4.575094 4.575464 19 H 3.532896 2.871566 2.861769 3.568982 4.148714 20 H 2.863954 3.528837 4.048370 4.145494 3.564867 21 H 4.835566 4.835066 4.108218 3.102837 3.103040 22 O 4.339820 3.927076 3.331770 3.136307 3.665657 23 O 3.926592 4.338892 4.208526 3.664699 3.136379 6 7 8 9 10 6 C 0.000000 7 H 2.131615 0.000000 8 H 3.390200 2.445850 0.000000 9 H 3.930095 4.301727 2.495991 0.000000 10 H 3.312866 4.749974 4.122588 2.504265 0.000000 11 H 2.128882 4.128088 4.752659 4.205365 2.271850 12 H 1.086771 2.497417 4.301356 5.016551 4.203227 13 H 3.320056 4.765818 4.136143 2.491634 1.768919 14 H 2.125686 4.137128 4.764607 4.205454 2.886847 15 C 4.164953 5.489443 5.488223 4.631025 4.381837 16 C 3.565436 4.015506 3.581118 3.407872 4.298996 17 C 2.986202 3.586598 4.017377 4.287673 4.644647 18 H 5.182037 6.402587 6.401660 5.560280 5.423257 19 H 4.057724 4.063884 3.070349 3.050660 4.557781 20 H 2.860792 3.062718 4.059977 4.881453 5.227227 21 H 4.113202 5.754418 5.753289 4.583910 3.790234 22 O 4.215872 5.149204 4.560998 3.570870 4.057024 23 O 3.337598 4.561236 5.147671 4.944011 4.664127 11 12 13 14 15 11 H 0.000000 12 H 2.507428 0.000000 13 H 2.885781 4.205132 0.000000 14 H 1.771358 2.491482 2.287753 0.000000 15 C 4.382413 4.631470 2.716712 2.715429 0.000000 16 C 4.643502 4.286156 2.880565 3.371742 2.290440 17 C 4.306482 3.413943 3.375080 2.882995 2.288991 18 H 5.423358 5.560183 3.722476 3.720726 1.098527 19 H 5.232645 4.882432 3.325743 4.204300 3.258856 20 H 4.555156 3.041915 4.205656 3.321023 3.264457 21 H 3.789611 4.583778 2.269400 2.268290 1.096960 22 O 4.665439 4.944444 2.337970 3.284933 1.456698 23 O 4.057970 3.570292 3.286155 2.335697 1.457872 16 17 18 19 20 16 C 0.000000 17 C 1.344229 0.000000 18 H 2.955631 2.952371 0.000000 19 H 1.064833 2.241663 3.851587 0.000000 20 H 2.249363 1.073084 3.858463 2.901106 0.000000 21 H 3.040468 3.040513 1.862902 3.947829 3.950843 22 O 1.407058 2.260169 2.084439 2.067888 3.326713 23 O 2.262347 1.406608 2.084985 3.320611 2.071045 21 22 23 21 H 0.000000 22 O 2.083841 0.000000 23 O 2.084255 2.331550 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7638724 0.9321925 0.8934506 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 372.2513515138 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000784 0.000056 0.000359 Rot= 1.000000 0.000025 -0.000110 -0.000017 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.542574346033E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001345994 -0.000228945 0.000757027 2 6 0.001908408 -0.001905582 -0.001879532 3 6 0.002531552 0.002009841 0.002883118 4 6 0.001503482 -0.000696350 0.000500810 5 6 0.001994787 -0.000218580 0.000978927 6 6 0.002203822 0.001759812 0.000094661 7 1 -0.000219735 0.000174155 0.000435324 8 1 0.000016602 -0.000057567 0.000221691 9 1 -0.000218474 -0.000149790 -0.000170660 10 1 0.000319558 0.000204977 0.000484846 11 1 -0.000139771 0.000109135 -0.000173324 12 1 0.000232401 -0.001094512 0.000109478 13 1 -0.000673217 0.000141527 0.000049612 14 1 0.000030743 -0.000051502 -0.000109341 15 6 -0.000876749 -0.000431945 0.000138938 16 6 -0.003732415 -0.001180352 -0.000884380 17 6 -0.000373987 -0.002506391 -0.001757100 18 1 0.000067826 0.000035945 0.000037748 19 1 0.000796436 0.001225662 -0.000590355 20 1 -0.001356578 0.001908269 0.001020337 21 1 -0.000025473 0.000000669 -0.000104964 22 8 -0.002531944 0.000412759 -0.000893969 23 8 -0.002803269 0.000538764 -0.001148893 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732415 RMS 0.001221960 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000892398 Current lowest Hessian eigenvalue = 0.0000251833 Pt 44 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000040353 at pt 24 Maximum DWI gradient std dev = 0.432666335 at pt 28 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25548 NET REACTION COORDINATE UP TO THIS POINT = 6.42504 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.093067 -0.730302 -0.662332 2 6 0 2.091725 0.731304 -0.663686 3 6 0 1.506842 1.421625 0.329200 4 6 0 0.823733 0.770234 1.495266 5 6 0 0.824166 -0.772298 1.493243 6 6 0 1.502950 -1.418110 0.323381 7 1 0 2.592251 -1.222432 -1.492469 8 1 0 2.590567 1.224382 -1.493634 9 1 0 1.490902 2.508697 0.341671 10 1 0 1.299215 1.135333 2.431336 11 1 0 1.300378 -1.138922 2.426374 12 1 0 1.496604 -2.509620 0.340525 13 1 0 -0.227024 1.141198 1.526079 14 1 0 -0.224874 -1.144635 1.524282 15 6 0 -2.425056 -0.001317 0.399607 16 6 0 -0.959764 0.672262 -1.225239 17 6 0 -0.955582 -0.672796 -1.223836 18 1 0 -3.492473 -0.000938 0.140547 19 1 0 -0.473474 1.451776 -1.773143 20 1 0 -0.476100 -1.448309 -1.776193 21 1 0 -2.188624 -0.001806 1.470596 22 8 0 -1.801299 1.165580 -0.211792 23 8 0 -1.801357 -1.165871 -0.213993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461608 0.000000 3 C 2.440817 1.343300 0.000000 4 C 2.918569 2.504075 1.500218 0.000000 5 C 2.501674 2.918881 2.575721 1.542534 0.000000 6 C 1.339010 2.437404 2.839743 2.573616 1.498798 7 H 1.086510 2.180479 3.389340 4.003115 3.499031 8 H 2.181597 1.086639 2.129810 3.501639 4.003541 9 H 3.444088 2.128581 1.087261 2.190468 3.540563 10 H 3.698862 3.220322 2.131677 1.111579 2.178244 11 H 3.214876 3.697627 3.316197 2.176932 1.109921 12 H 2.127783 3.444735 3.931275 3.541699 2.190712 13 H 3.697902 3.215538 2.125429 1.114744 2.183472 14 H 3.213378 3.697700 3.318546 2.183379 1.113591 15 C 4.698144 4.697726 4.182049 3.514312 3.513957 16 C 3.406439 3.103291 3.010311 3.254475 3.557992 17 C 3.100460 3.401668 3.586370 3.555533 3.249604 18 H 5.689889 5.689133 5.201194 4.589075 4.588917 19 H 3.547182 2.886212 2.888322 3.581863 4.159285 20 H 2.890819 3.547127 4.074464 4.161002 3.582861 21 H 4.838694 4.838801 4.121335 3.109815 3.109836 22 O 4.354703 3.943151 3.361849 3.156127 3.681791 23 O 3.944270 4.354031 4.234899 3.682549 3.156411 6 7 8 9 10 6 C 0.000000 7 H 2.126541 0.000000 8 H 3.386329 2.446815 0.000000 9 H 3.926868 4.300972 2.495410 0.000000 10 H 3.317387 4.756810 4.132906 2.507903 0.000000 11 H 2.131094 4.127135 4.755656 4.205641 2.274260 12 H 1.091663 2.493423 4.301589 5.018321 4.206678 13 H 3.315019 4.758854 4.130909 2.494824 1.774522 14 H 2.121869 4.128321 4.758862 4.205864 2.888572 15 C 4.176403 5.499494 5.499379 4.651694 4.392048 16 C 3.582296 4.034611 3.603016 3.439980 4.322958 17 C 2.998959 3.600192 4.030788 4.307899 4.659799 18 H 5.195773 6.417371 6.416801 5.583256 5.431307 19 H 4.066683 4.077846 3.085155 3.073807 4.573861 20 H 2.885439 3.089708 4.077691 4.900239 5.246927 21 H 4.117006 5.755557 5.755942 4.595216 3.792245 22 O 4.228466 5.161977 4.575485 3.598454 4.074338 23 O 3.357207 4.576187 5.161375 4.964895 4.680476 11 12 13 14 15 11 H 0.000000 12 H 2.503615 0.000000 13 H 2.888328 4.207721 0.000000 14 H 1.772061 2.495588 2.285834 0.000000 15 C 4.390989 4.655587 2.721328 2.722658 0.000000 16 C 4.660785 4.313901 2.885578 3.376543 2.289304 17 C 4.316326 3.440112 3.373930 2.882485 2.290371 18 H 5.430602 5.587877 3.726571 3.728266 1.098404 19 H 5.243492 4.903209 3.322960 4.204303 3.262053 20 H 4.573091 3.081953 4.203878 3.323923 3.259803 21 H 3.792055 4.598598 2.270993 2.272719 1.096776 22 O 4.678787 4.968734 2.345023 3.291832 1.457577 23 O 4.073454 3.604123 3.290736 2.346774 1.456602 16 17 18 19 20 16 C 0.000000 17 C 1.345065 0.000000 18 H 2.955196 2.957828 0.000000 19 H 1.069728 2.246769 3.858360 0.000000 20 H 2.243725 1.066031 3.855811 2.900088 0.000000 21 H 3.038419 3.038187 1.862539 3.946705 3.945471 22 O 1.406633 2.262542 2.084461 2.069503 3.322035 23 O 2.260449 1.406500 2.083900 3.323597 2.067981 21 22 23 21 H 0.000000 22 O 2.084044 0.000000 23 O 2.083954 2.331452 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7619367 0.9237052 0.8862091 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.7193040818 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000768 -0.000122 0.000440 Rot= 1.000000 0.000008 0.000011 0.000008 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.547320411894E-01 A.U. after 13 cycles NFock= 12 Conv=0.32D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002107009 0.001944761 -0.002296609 2 6 0.000931202 0.001165080 0.002018818 3 6 0.001926788 -0.002048936 -0.000135934 4 6 0.001295404 0.000713221 0.000819774 5 6 0.000612690 0.000295736 0.000478416 6 6 0.001894949 -0.003406455 0.004139044 7 1 0.000329179 -0.000131638 -0.000452606 8 1 0.000041454 0.000031999 -0.000278967 9 1 0.000194169 0.000771045 0.000135244 10 1 -0.000340242 -0.000239132 -0.000691102 11 1 0.000117362 -0.000074735 -0.000092364 12 1 -0.000363978 0.001020950 -0.000226001 13 1 0.000920885 -0.000193570 0.000013037 14 1 0.000185156 0.000151802 0.000210757 15 6 -0.000997559 0.000406932 0.000040836 16 6 -0.001029996 0.000275301 -0.001066798 17 6 -0.003081629 0.001690104 -0.000937226 18 1 -0.000022981 -0.000033744 0.000030654 19 1 -0.000490843 -0.000664354 0.000338312 20 1 0.000547740 -0.000712116 -0.000325474 21 1 0.000025978 -0.000015924 0.000002574 22 8 -0.002472599 -0.000381945 -0.001061308 23 8 -0.002330138 -0.000564381 -0.000663074 ------------------------------------------------------------------- Cartesian Forces: Max 0.004139044 RMS 0.001200912 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000027018 at pt 23 Maximum DWI gradient std dev = 0.417224635 at pt 28 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25523 NET REACTION COORDINATE UP TO THIS POINT = 6.68027 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.098403 -0.728936 -0.664938 2 6 0 2.098311 0.732581 -0.660718 3 6 0 1.514712 1.419275 0.331971 4 6 0 0.832927 0.770358 1.497841 5 6 0 0.832934 -0.772381 1.497754 6 6 0 1.521423 -1.422720 0.334699 7 1 0 2.596354 -1.220176 -1.497681 8 1 0 2.594901 1.225971 -1.493041 9 1 0 1.509841 2.510096 0.351418 10 1 0 1.308336 1.134856 2.429922 11 1 0 1.305789 -1.138117 2.432937 12 1 0 1.510519 -2.508753 0.347013 13 1 0 -0.213469 1.141772 1.529390 14 1 0 -0.215509 -1.142897 1.525738 15 6 0 -2.431299 -0.000569 0.399608 16 6 0 -0.968862 0.673217 -1.228695 17 6 0 -0.970359 -0.670938 -1.230751 18 1 0 -3.500714 -0.001011 0.148403 19 1 0 -0.485993 1.451084 -1.777968 20 1 0 -0.485316 -1.448133 -1.779863 21 1 0 -2.186995 -0.001485 1.468979 22 8 0 -1.812320 1.165443 -0.216681 23 8 0 -1.811272 -1.166155 -0.217691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461524 0.000000 3 C 2.439125 1.340734 0.000000 4 C 2.920090 2.502399 1.498391 0.000000 5 C 2.506100 2.919777 2.574340 1.542739 0.000000 6 C 1.346668 2.443149 2.842003 2.576144 1.499885 7 H 1.087535 2.182158 3.388846 4.005628 3.504683 8 H 2.180351 1.087564 2.129517 3.501072 4.005346 9 H 3.445391 2.128444 1.091006 2.190704 3.542167 10 H 3.698119 3.215267 2.127177 1.107992 2.175430 11 H 3.223740 3.701123 3.316318 2.177219 1.109920 12 H 2.130118 3.444891 3.928059 3.540637 2.190506 13 H 3.695860 3.210661 2.120715 1.110806 2.181729 14 H 3.213194 3.694831 3.314132 2.181867 1.112339 15 C 4.709775 4.709477 4.194226 3.529252 3.529424 16 C 3.419352 3.119883 3.026618 3.269538 3.573478 17 C 3.121027 3.422214 3.603702 3.574129 3.272140 18 H 5.704516 5.704552 5.215880 4.603959 4.603939 19 H 3.559554 2.905705 2.907864 3.596368 4.172975 20 H 2.904463 3.561338 4.084358 4.171668 3.596831 21 H 4.842254 4.841314 4.124801 3.117131 3.116902 22 O 4.368451 3.959492 3.381507 3.176950 3.700246 23 O 3.959387 4.368789 4.248381 3.699314 3.176419 6 7 8 9 10 6 C 0.000000 7 H 2.134038 0.000000 8 H 3.392425 2.446152 0.000000 9 H 3.932868 4.302860 2.495668 0.000000 10 H 3.313088 4.757229 4.129550 2.500413 0.000000 11 H 2.128404 4.137881 4.760675 4.205213 2.272976 12 H 1.086158 2.498473 4.302308 5.018851 4.201818 13 H 3.318698 4.757843 4.126635 2.495942 1.768303 14 H 2.124572 4.129601 4.756361 4.207163 2.885795 15 C 4.201278 5.510394 5.509011 4.673152 4.404116 16 C 3.610910 4.045745 3.616050 3.466245 4.334076 17 C 3.037234 3.618612 4.046992 4.332856 4.674813 18 H 5.222817 6.431966 6.430889 5.608256 5.442654 19 H 4.092900 4.088404 3.102219 3.104698 4.585407 20 H 2.915308 3.102947 4.089112 4.918393 5.254646 21 H 4.130238 5.759055 5.757321 4.606906 3.798950 22 O 4.256342 5.173833 4.588720 3.628717 4.091936 23 O 3.387893 4.590039 5.173311 4.986833 4.694301 11 12 13 14 15 11 H 0.000000 12 H 2.504324 0.000000 13 H 2.884864 4.206719 0.000000 14 H 1.771265 2.496823 2.284673 0.000000 15 C 4.403892 4.672438 2.738635 2.735472 0.000000 16 C 4.675738 4.330718 2.897792 3.384186 2.289996 17 C 4.338401 3.467227 3.387799 2.896684 2.289500 18 H 5.441928 5.607198 3.744203 3.740792 1.098523 19 H 5.257963 4.917511 3.332951 4.209083 3.260882 20 H 4.588230 3.103526 4.211017 3.330610 3.260734 21 H 3.797459 4.606171 2.281555 2.278772 1.096922 22 O 4.695687 4.985853 2.367626 3.303674 1.456891 23 O 4.091783 3.627086 3.306327 2.363588 1.457423 16 17 18 19 20 16 C 0.000000 17 C 1.344158 0.000000 18 H 2.959942 2.958642 0.000000 19 H 1.067680 2.244334 3.861092 0.000000 20 H 2.244489 1.068093 3.860699 2.899218 0.000000 21 H 3.035872 3.035937 1.862734 3.942846 3.942522 22 O 1.406372 2.260427 2.084364 2.068418 3.321936 23 O 2.261653 1.406650 2.084658 3.322765 2.068345 21 22 23 21 H 0.000000 22 O 2.084119 0.000000 23 O 2.083862 2.331598 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7584955 0.9151754 0.8790191 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 371.1552042071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.000895 0.000016 0.000422 Rot= 1.000000 0.000017 -0.000196 -0.000024 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.551404665520E-01 A.U. after 13 cycles NFock= 12 Conv=0.34D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000395513 -0.003057424 0.005039977 2 6 0.001425573 -0.001061992 -0.001036888 3 6 0.002143933 0.001907621 0.001367204 4 6 0.001618949 -0.000823368 0.000045720 5 6 0.002272898 -0.000280313 0.000274889 6 6 0.002888442 0.004679555 -0.004277080 7 1 -0.000330743 0.000092411 0.000310357 8 1 0.000022491 0.000034790 0.000122818 9 1 -0.000222616 -0.000794729 -0.000131203 10 1 0.000484316 0.000333556 0.001013872 11 1 -0.000037835 0.000048606 0.000254782 12 1 0.000307445 -0.001133770 0.000191111 13 1 -0.001115950 0.000235508 0.000052877 14 1 -0.000196433 -0.000178021 -0.000152118 15 6 -0.000969688 -0.000251770 0.000122207 16 6 -0.002033167 0.000137069 -0.000888973 17 6 -0.001351485 -0.000669960 -0.000696626 18 1 0.000086086 0.000025312 0.000009803 19 1 0.000089764 0.000135841 -0.000060647 20 1 -0.000057773 0.000014039 -0.000060851 21 1 -0.000002286 0.000033709 -0.000046628 22 8 -0.002291304 0.000319348 -0.000594059 23 8 -0.002335105 0.000253986 -0.000860544 ------------------------------------------------------------------- Cartesian Forces: Max 0.005039977 RMS 0.001384807 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000035307 at pt 23 Maximum DWI gradient std dev = 0.505647711 at pt 28 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25446 NET REACTION COORDINATE UP TO THIS POINT = 6.93473 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.108880 -0.731361 -0.654759 2 6 0 2.106779 0.730908 -0.658527 3 6 0 1.530806 1.421133 0.338223 4 6 0 0.842243 0.770355 1.501197 5 6 0 0.842794 -0.772177 1.498472 6 6 0 1.527071 -1.417119 0.331493 7 1 0 2.604763 -1.221882 -1.489696 8 1 0 2.603117 1.223179 -1.491604 9 1 0 1.528219 2.508851 0.358355 10 1 0 1.310767 1.135601 2.441282 11 1 0 1.312568 -1.138593 2.434558 12 1 0 1.530708 -2.508887 0.355025 13 1 0 -0.208579 1.140382 1.524292 14 1 0 -0.205225 -1.143891 1.522616 15 6 0 -2.437344 -0.001137 0.400529 16 6 0 -0.981886 0.673154 -1.234489 17 6 0 -0.980834 -0.671497 -1.235400 18 1 0 -3.509077 -0.001197 0.158843 19 1 0 -0.500129 1.451737 -1.783503 20 1 0 -0.499126 -1.449115 -1.787791 21 1 0 -2.184047 -0.001501 1.467978 22 8 0 -1.822890 1.165530 -0.219896 23 8 0 -1.822161 -1.166195 -0.221947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462276 0.000000 3 C 2.439962 1.342261 0.000000 4 C 2.916790 2.503001 1.500047 0.000000 5 C 2.498208 2.917116 2.574907 1.542534 0.000000 6 C 1.334712 2.435204 2.838262 2.573371 1.498675 7 H 1.087948 2.179959 3.388245 4.002615 3.497988 8 H 2.182844 1.087521 2.130095 3.501798 4.002591 9 H 3.444204 2.128347 1.087907 2.190667 3.540454 10 H 3.702432 3.225868 2.133730 1.112061 2.178877 11 H 3.216182 3.700402 3.315787 2.176339 1.109597 12 H 2.124511 3.443170 3.930056 3.541345 2.190173 13 H 3.690840 3.208309 2.123921 1.114307 2.182643 14 H 3.204095 3.690205 3.316012 2.182197 1.112249 15 C 4.723876 4.722980 4.215797 3.544341 3.543907 16 C 3.444065 3.142439 3.057208 3.289510 3.589918 17 C 3.144369 3.439895 3.628185 3.590475 3.287827 18 H 5.723332 5.722055 5.239811 4.618570 4.618203 19 H 3.584258 2.929358 2.937236 3.613239 4.185760 20 H 2.932682 3.580291 4.108392 4.188408 3.613657 21 H 4.844371 4.844547 4.135259 3.123347 3.123562 22 O 4.387039 3.977888 3.409414 3.197070 3.716633 23 O 3.978629 4.384766 4.272054 3.717324 3.196416 6 7 8 9 10 6 C 0.000000 7 H 2.125151 0.000000 8 H 3.384189 2.445063 0.000000 9 H 3.926062 4.300303 2.496138 0.000000 10 H 3.318791 4.762850 4.140705 2.504334 0.000000 11 H 2.132246 4.132369 4.760067 4.202496 2.274204 12 H 1.092028 2.492584 4.299817 5.017740 4.205132 13 H 3.313014 4.751769 4.124090 2.499717 1.774628 14 H 2.119971 4.120211 4.751350 4.207476 2.887604 15 C 4.210268 5.521414 5.521355 4.693347 4.416466 16 C 3.621659 4.064523 3.636054 3.493932 4.356766 17 C 3.049704 3.636494 4.062037 4.353161 4.694148 18 H 5.234256 6.448782 6.448410 5.631563 5.452773 19 H 4.100376 4.107909 3.125313 3.133566 4.607395 20 H 2.932211 3.126439 4.105216 4.937769 5.276507 21 H 4.131340 5.759329 5.759853 4.616714 3.801848 22 O 4.265717 5.188086 4.605443 3.656339 4.111273 23 O 3.403911 4.605208 5.186928 5.006771 4.712354 11 12 13 14 15 11 H 0.000000 12 H 2.499949 0.000000 13 H 2.887248 4.208262 0.000000 14 H 1.770695 2.497988 2.284276 0.000000 15 C 4.415078 4.694285 2.744686 2.747239 0.000000 16 C 4.691360 4.354891 2.902960 3.392121 2.290482 17 C 4.352754 3.494753 3.390455 2.903684 2.290648 18 H 5.451680 5.632622 3.749792 3.752475 1.098647 19 H 5.271406 4.938030 3.335183 4.213630 3.260926 20 H 4.605094 3.136081 4.214239 3.337414 3.262220 21 H 3.801786 4.617906 2.282442 2.285559 1.097089 22 O 4.710223 5.007843 2.376725 3.314606 1.457255 23 O 4.109051 3.657519 3.312596 2.378756 1.457150 16 17 18 19 20 16 C 0.000000 17 C 1.344652 0.000000 18 H 2.963582 2.963989 0.000000 19 H 1.067566 2.244909 3.864905 0.000000 20 H 2.245714 1.068583 3.865961 2.900856 0.000000 21 H 3.033756 3.033953 1.862670 3.939493 3.941393 22 O 1.406812 2.261631 2.085167 2.067964 3.323705 23 O 2.261528 1.406999 2.085164 3.322619 2.069380 21 22 23 21 H 0.000000 22 O 2.083582 0.000000 23 O 2.084063 2.331726 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7585280 0.9069657 0.8717563 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.6600334323 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.001298 0.000151 0.000583 Rot= 1.000000 -0.000066 -0.000041 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.554722742896E-01 A.U. after 11 cycles NFock= 10 Conv=0.10D-07 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004091369 0.004626733 -0.007209067 2 6 0.001477468 0.000828115 0.001027198 3 6 0.001473957 -0.001038760 0.000526564 4 6 0.001227596 0.000735184 0.000904580 5 6 0.000684515 0.000577994 0.000680879 6 6 -0.000313259 -0.006341874 0.007700668 7 1 0.000273702 -0.000011552 0.000067083 8 1 -0.000105523 -0.000179978 0.000103830 9 1 -0.000117042 0.000496538 -0.000056490 10 1 -0.000400372 -0.000314887 -0.001008714 11 1 0.000238581 -0.000182924 -0.000021037 12 1 -0.000597727 0.000945029 -0.000266800 13 1 0.000619357 -0.000142656 -0.000000586 14 1 -0.000542605 0.000002948 0.000164999 15 6 -0.000792160 0.000058608 0.000093800 16 6 -0.001726386 -0.000354023 -0.000343907 17 6 -0.001819814 0.000036362 -0.000612314 18 1 0.000234444 -0.000013508 -0.000071322 19 1 0.000148930 0.000111573 -0.000121770 20 1 -0.000079701 0.000245671 0.000247881 21 1 -0.000024682 -0.000039339 -0.000067318 22 8 -0.002042585 -0.000158053 -0.000824143 23 8 -0.001908065 0.000112799 -0.000914016 ------------------------------------------------------------------- Cartesian Forces: Max 0.007700668 RMS 0.001794891 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000052758 at pt 23 Maximum DWI gradient std dev = 0.609847629 at pt 27 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25369 NET REACTION COORDINATE UP TO THIS POINT = 7.18843 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.114823 -0.727788 -0.662365 2 6 0 2.115272 0.732575 -0.656670 3 6 0 1.540357 1.419881 0.341593 4 6 0 0.850418 0.770435 1.503599 5 6 0 0.851098 -0.772340 1.503815 6 6 0 1.545064 -1.423419 0.344486 7 1 0 2.620416 -1.222121 -1.484198 8 1 0 2.616399 1.225918 -1.484079 9 1 0 1.546232 2.509066 0.365546 10 1 0 1.316085 1.135913 2.442041 11 1 0 1.317461 -1.138900 2.442903 12 1 0 1.548356 -2.510138 0.363514 13 1 0 -0.199737 1.139792 1.522022 14 1 0 -0.200230 -1.142243 1.520700 15 6 0 -2.442916 -0.000771 0.401163 16 6 0 -0.992320 0.672695 -1.237946 17 6 0 -0.992178 -0.671915 -1.238801 18 1 0 -3.516366 -0.000793 0.168737 19 1 0 -0.513989 1.451083 -1.790985 20 1 0 -0.513597 -1.449128 -1.792184 21 1 0 -2.180814 -0.002106 1.466524 22 8 0 -1.832906 1.165676 -0.223648 23 8 0 -1.832709 -1.165772 -0.226147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460374 0.000000 3 C 2.439350 1.341434 0.000000 4 C 2.921437 2.503608 1.499352 0.000000 5 C 2.508251 2.920719 2.575203 1.542775 0.000000 6 C 1.349917 2.444537 2.843306 2.576639 1.499846 7 H 1.084158 2.181928 3.388247 4.003761 3.501572 8 H 2.178017 1.085873 2.128043 3.500339 4.004601 9 H 3.443417 2.127123 1.089464 2.191383 3.542102 10 H 3.707924 3.225428 2.131389 1.109547 2.176674 11 H 3.232257 3.707597 3.318516 2.178527 1.110741 12 H 2.133093 3.446354 3.930089 3.542467 2.192350 13 H 3.690067 3.204964 2.121271 1.113369 2.181934 14 H 3.208897 3.690181 3.314275 2.182313 1.114632 15 C 4.736309 4.736442 4.229452 3.557550 3.558326 16 C 3.456441 3.162055 3.076960 3.304740 3.606047 17 C 3.160515 3.459438 3.645132 3.605036 3.306009 18 H 5.738427 5.738856 5.255344 4.630923 4.631680 19 H 3.596097 2.952276 2.961283 3.630313 4.202711 20 H 2.950494 3.600024 4.123463 4.201093 3.630984 21 H 4.848843 4.848099 4.139400 3.128347 3.128441 22 O 4.400255 3.995397 3.429726 3.215560 3.734155 23 O 3.995638 4.401775 4.287832 3.733642 3.217201 6 7 8 9 10 6 C 0.000000 7 H 2.130959 0.000000 8 H 3.392697 2.448042 0.000000 9 H 3.932541 4.300835 2.492557 0.000000 10 H 3.316979 4.762032 4.136826 2.500069 0.000000 11 H 2.129814 4.138446 4.764535 4.204213 2.274814 12 H 1.086891 2.494462 4.302607 5.019205 4.203322 13 H 3.316772 4.750711 4.120035 2.502150 1.773180 14 H 2.123345 4.122116 4.750819 4.209105 2.887573 15 C 4.234515 5.539278 5.536747 4.713156 4.425756 16 C 3.651863 4.086909 3.659165 3.519615 4.368708 17 C 3.083691 3.662483 4.084576 4.374482 4.705838 18 H 5.260497 6.471779 6.468959 5.654027 5.460091 19 H 4.130701 4.130936 3.153446 3.164564 4.622447 20 H 2.967171 3.157281 4.128883 4.956409 5.287611 21 H 4.142616 5.766021 5.764317 4.626986 3.804606 22 O 4.293818 5.207940 4.624785 3.683805 4.125885 23 O 3.435310 4.627763 5.205491 5.027104 4.725662 11 12 13 14 15 11 H 0.000000 12 H 2.501492 0.000000 13 H 2.888313 4.209508 0.000000 14 H 1.775909 2.503551 2.282036 0.000000 15 C 4.427693 4.714720 2.754824 2.754262 0.000000 16 C 4.708037 4.376087 2.909260 3.395812 2.290080 17 C 4.371206 3.521475 3.395937 2.909164 2.290100 18 H 5.461959 5.655631 3.759300 3.758653 1.098325 19 H 5.290371 4.958468 3.342406 4.217944 3.261005 20 H 4.624389 3.166138 4.217224 3.341793 3.260488 21 H 3.805725 4.627479 2.287285 2.285948 1.097129 22 O 4.727195 5.028847 2.390664 3.321878 1.457085 23 O 4.128937 3.686003 3.322396 2.391028 1.457085 16 17 18 19 20 16 C 0.000000 17 C 1.344611 0.000000 18 H 2.967011 2.967000 0.000000 19 H 1.067961 2.245149 3.868168 0.000000 20 H 2.244657 1.067395 3.867752 2.900211 0.000000 21 H 3.030187 3.029898 1.862244 3.937185 3.936071 22 O 1.406562 2.261437 2.085342 2.068223 3.322360 23 O 2.260520 1.405651 2.085140 3.321998 2.067080 21 22 23 21 H 0.000000 22 O 2.083611 0.000000 23 O 2.083370 2.331449 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7543535 0.8984335 0.8644642 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 370.0569934330 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.001794 -0.000272 0.000921 Rot= 1.000000 0.000087 -0.000145 -0.000061 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.557607985161E-01 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002027004 -0.005357508 0.009792669 2 6 0.000959460 -0.000622072 0.000290495 3 6 0.001596534 0.000440408 0.001150889 4 6 0.000945698 -0.000268515 -0.000127372 5 6 0.001326139 -0.000732389 -0.000079784 6 6 0.004044416 0.006560176 -0.006821552 7 1 0.000002494 -0.000286719 -0.001411781 8 1 0.000170677 0.000462745 -0.000762663 9 1 -0.000332407 -0.000118048 -0.000002948 10 1 0.000045911 0.000146892 0.000069729 11 1 -0.000392966 0.000207807 -0.000222409 12 1 0.000082059 -0.000533136 0.000064732 13 1 0.000043214 -0.000054067 0.000148651 14 1 0.000742299 0.000158253 0.000091399 15 6 -0.000722179 0.000053797 0.000304284 16 6 -0.001574659 -0.000012733 -0.000741463 17 6 -0.001500735 0.000555302 -0.000837865 18 1 0.000139453 0.000006712 -0.000168007 19 1 0.000225503 -0.000023760 0.000131398 20 1 0.000383476 -0.000190155 -0.000071744 21 1 -0.000043380 0.000014760 -0.000005724 22 8 -0.001900559 -0.000049347 -0.000624357 23 8 -0.002213443 -0.000358405 -0.000166580 ------------------------------------------------------------------- Cartesian Forces: Max 0.009792669 RMS 0.001955523 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000070692 at pt 23 Maximum DWI gradient std dev = 0.694368510 at pt 27 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25284 NET REACTION COORDINATE UP TO THIS POINT = 7.44126 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127725 -0.731816 -0.648496 2 6 0 2.124888 0.731348 -0.652106 3 6 0 1.553192 1.420700 0.346012 4 6 0 0.861101 0.770440 1.505474 5 6 0 0.859465 -0.772243 1.503494 6 6 0 1.552280 -1.417766 0.340865 7 1 0 2.625784 -1.219337 -1.489004 8 1 0 2.624989 1.224050 -1.484275 9 1 0 1.564199 2.509762 0.374216 10 1 0 1.330991 1.134170 2.439906 11 1 0 1.323053 -1.138655 2.443530 12 1 0 1.566255 -2.508267 0.370077 13 1 0 -0.184236 1.141416 1.528914 14 1 0 -0.188427 -1.141210 1.522038 15 6 0 -2.448343 -0.001266 0.402866 16 6 0 -1.004805 0.672726 -1.243103 17 6 0 -1.003999 -0.671372 -1.244047 18 1 0 -3.523428 -0.001340 0.178425 19 1 0 -0.525710 1.452004 -1.795923 20 1 0 -0.528624 -1.448368 -1.800235 21 1 0 -2.177864 -0.001626 1.466158 22 8 0 -1.843416 1.165209 -0.227415 23 8 0 -1.842377 -1.166748 -0.227834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.463172 0.000000 3 C 2.439766 1.341000 0.000000 4 C 2.915595 2.500767 1.498726 0.000000 5 C 2.498235 2.916967 2.574883 1.542685 0.000000 6 C 1.334354 2.435686 2.838471 2.573381 1.499466 7 H 1.091876 2.180933 3.389326 4.005024 3.503544 8 H 2.184310 1.088743 2.130110 3.500808 4.003626 9 H 3.445480 2.128489 1.089483 2.190738 3.541677 10 H 3.695256 3.217619 2.125056 1.107366 2.175688 11 H 3.220814 3.704432 3.317054 2.176693 1.110333 12 H 2.123328 3.442679 3.929063 3.540662 2.190426 13 H 3.687178 3.202664 2.120357 1.109461 2.179920 14 H 3.200528 3.685757 3.313556 2.180869 1.111107 15 C 4.751785 4.750171 4.247058 3.572631 3.570347 16 C 3.484112 3.185544 3.102917 3.323526 3.620391 17 C 3.188422 3.479649 3.666644 3.621779 3.321393 18 H 5.757857 5.755874 5.274690 4.645514 4.643258 19 H 3.623034 2.975455 2.985079 3.645134 4.213329 20 H 2.982640 3.620841 4.143897 4.216889 3.646719 21 H 4.852117 4.851594 4.147109 3.135752 3.133785 22 O 4.421083 4.014478 3.454134 3.236227 3.749045 23 O 4.015948 4.418367 4.307445 3.750447 3.233123 6 7 8 9 10 6 C 0.000000 7 H 2.130776 0.000000 8 H 3.385415 2.443392 0.000000 9 H 3.927688 4.301713 2.496461 0.000000 10 H 3.311695 4.759393 4.133002 2.492732 0.000000 11 H 2.133460 4.143482 4.764984 4.201329 2.272842 12 H 1.090982 2.498025 4.299969 5.018032 4.196057 13 H 3.313060 4.751547 4.120422 2.502543 1.768014 14 H 2.121724 4.122167 4.748440 4.209369 2.885909 15 C 4.244443 5.550643 5.549900 4.733558 4.440958 16 C 3.663030 4.101408 3.679337 3.548267 4.385593 17 C 3.098969 3.679076 4.101206 4.397048 4.720558 18 H 5.272140 6.486651 6.486076 5.676963 5.474401 19 H 4.137570 4.142726 3.174270 3.193129 4.635796 20 H 2.985868 3.177989 4.145712 4.977443 5.301553 21 H 4.145565 5.769821 5.768425 4.637072 3.814483 22 O 4.304121 5.220289 4.642176 3.712361 4.146375 23 O 3.451105 4.643036 5.220337 5.048163 4.741448 11 12 13 14 15 11 H 0.000000 12 H 2.496837 0.000000 13 H 2.882216 4.210382 0.000000 14 H 1.770233 2.504949 2.282640 0.000000 15 C 4.436371 4.733194 2.774866 2.767533 0.000000 16 C 4.721365 4.396751 2.928665 3.406294 2.290694 17 C 4.385402 3.547645 3.412847 2.921837 2.290740 18 H 5.469237 5.676820 3.778877 3.771847 1.098263 19 H 5.301170 4.975101 3.356726 4.224617 3.262389 20 H 4.640492 3.197211 4.231881 3.353740 3.260840 21 H 3.808478 4.637140 2.298920 2.293389 1.097155 22 O 4.740070 5.047503 2.416224 3.334538 1.457344 23 O 4.142092 3.711596 3.341140 2.407956 1.457164 16 17 18 19 20 16 C 0.000000 17 C 1.344099 0.000000 18 H 2.969607 2.969830 0.000000 19 H 1.068839 2.245453 3.872541 0.000000 20 H 2.244144 1.067262 3.870120 2.900377 0.000000 21 H 3.028351 3.028486 1.862471 3.934949 3.934765 22 O 1.406211 2.260794 2.085181 2.068531 3.321629 23 O 2.261850 1.407467 2.085462 3.324212 2.068260 21 22 23 21 H 0.000000 22 O 2.083638 0.000000 23 O 2.083187 2.331958 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7556377 0.8906810 0.8573473 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.6110716202 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.002211 0.000078 0.000989 Rot= 1.000000 -0.000018 -0.000182 0.000053 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.560398974893E-01 A.U. after 12 cycles NFock= 11 Conv=0.72D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004769085 0.004892789 -0.008916756 2 6 0.002253482 -0.000089669 -0.000415653 3 6 0.001545047 0.000595547 0.000296549 4 6 0.001937055 -0.000569119 -0.000093173 5 6 0.001459045 0.000335992 0.000546315 6 6 -0.000889266 -0.005898476 0.007606671 7 1 -0.000701660 0.000484889 0.001869968 8 1 -0.000459958 -0.000485073 0.000478072 9 1 -0.000513710 -0.000169952 -0.000315515 10 1 0.000420962 0.000313842 0.001491714 11 1 0.000082452 -0.000083313 -0.000308821 12 1 -0.000787244 0.000451629 -0.000296825 13 1 -0.001723709 0.000470704 -0.000060812 14 1 -0.000932322 -0.000258362 -0.000102231 15 6 -0.000482979 -0.000032245 0.000190058 16 6 -0.001228550 0.000537363 -0.000574378 17 6 -0.001963886 -0.000400546 -0.000149925 18 1 0.000153377 -0.000005824 -0.000175967 19 1 -0.000015978 -0.000321766 0.000301716 20 1 0.000426165 -0.000241605 0.000027432 21 1 -0.000070356 0.000032063 -0.000007382 22 8 -0.001817603 0.000041040 -0.000408928 23 8 -0.001459450 0.000400094 -0.000982128 ------------------------------------------------------------------- Cartesian Forces: Max 0.008916756 RMS 0.001944775 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0004997900 Current lowest Hessian eigenvalue = 0.0001169633 Pt 49 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000068372 at pt 30 Maximum DWI gradient std dev = 0.759247539 at pt 26 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25359 NET REACTION COORDINATE UP TO THIS POINT = 7.69486 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134118 -0.729062 -0.655351 2 6 0 2.135203 0.731991 -0.652050 3 6 0 1.567483 1.420984 0.351079 4 6 0 0.870955 0.770772 1.509285 5 6 0 0.872087 -0.772099 1.507897 6 6 0 1.566319 -1.421560 0.350218 7 1 0 2.636954 -1.222392 -1.480163 8 1 0 2.635121 1.223680 -1.483129 9 1 0 1.576090 2.508031 0.377312 10 1 0 1.329279 1.136466 2.457816 11 1 0 1.338170 -1.138171 2.444042 12 1 0 1.573639 -2.507414 0.373160 13 1 0 -0.183720 1.139640 1.519283 14 1 0 -0.177043 -1.142107 1.524447 15 6 0 -2.454411 -0.000737 0.403348 16 6 0 -1.014629 0.673030 -1.245290 17 6 0 -1.015631 -0.671525 -1.246939 18 1 0 -3.530834 -0.000877 0.185888 19 1 0 -0.538815 1.449666 -1.800241 20 1 0 -0.534656 -1.450641 -1.801055 21 1 0 -2.176699 -0.001649 1.464883 22 8 0 -1.853447 1.165703 -0.230077 23 8 0 -1.853344 -1.166000 -0.232870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461057 0.000000 3 C 2.440630 1.342865 0.000000 4 C 2.920742 2.504236 1.499789 0.000000 5 C 2.504839 2.919439 2.575154 1.542873 0.000000 6 C 1.346521 2.442530 2.842544 2.575517 1.497991 7 H 1.084681 2.181086 3.388901 4.003530 3.499432 8 H 2.179317 1.087368 2.131454 3.503134 4.004705 9 H 3.443335 2.127560 1.087397 2.190124 3.540212 10 H 3.717495 3.237959 2.139166 1.115124 2.180365 11 H 3.226010 3.703856 3.313963 2.176264 1.107975 12 H 2.129438 3.443857 3.928465 3.539922 2.188863 13 H 3.686930 3.202853 2.123810 1.117365 2.183943 14 H 3.203684 3.687257 3.315057 2.181202 1.112589 15 C 4.765070 4.766059 4.266106 3.588368 3.588958 16 C 3.496927 3.205754 3.126521 3.339561 3.637051 17 C 3.205340 3.500216 3.688460 3.638159 3.341066 18 H 5.773181 5.774358 5.295452 4.660748 4.661352 19 H 3.633483 2.997295 3.010896 3.660780 4.227371 20 H 2.992602 3.634865 4.158955 4.227147 3.659031 21 H 4.858772 4.859232 4.157324 3.144329 3.144922 22 O 4.435275 4.034291 3.479321 3.256335 3.768842 23 O 4.033516 4.436957 4.328457 3.769349 3.257821 6 7 8 9 10 6 C 0.000000 7 H 2.129841 0.000000 8 H 3.391282 2.446075 0.000000 9 H 3.929696 4.300197 2.496466 0.000000 10 H 3.322898 4.773038 4.152574 2.504117 0.000000 11 H 2.125196 4.134406 4.762677 4.197948 2.274696 12 H 1.086121 2.493336 4.300420 5.015447 4.205159 13 H 3.314980 4.746796 4.119151 2.504700 1.780456 14 H 2.120429 4.117366 4.748761 4.208670 2.886534 15 C 4.264719 5.564355 5.564290 4.747582 4.453132 16 C 3.687037 4.120904 3.698710 3.565375 4.407003 17 C 3.127288 3.701246 4.120143 4.411892 4.742641 18 H 5.293988 6.504570 6.504165 5.693149 5.484150 19 H 4.159327 4.162674 3.197734 3.214763 4.660356 20 H 3.007145 3.195963 4.159394 4.987145 5.320278 21 H 4.155575 5.773626 5.774583 4.643784 3.817473 22 O 4.327294 5.237310 4.660552 3.732625 4.165978 23 O 3.478418 4.660654 5.236414 5.062790 4.761326 11 12 13 14 15 11 H 0.000000 12 H 2.493757 0.000000 13 H 2.891324 4.207483 0.000000 14 H 1.772439 2.500883 2.281763 0.000000 15 C 4.454420 4.744420 2.775213 2.783162 0.000000 16 C 4.735745 4.408371 2.924209 3.415804 2.290183 17 C 4.402440 3.563640 3.409455 2.933472 2.289867 18 H 5.486337 5.689766 3.779139 3.787091 1.098169 19 H 5.313559 4.984437 3.352826 4.231042 3.260212 20 H 4.650372 3.207629 4.225796 3.358875 3.262985 21 H 3.821614 4.640663 2.297273 2.302784 1.097261 22 O 4.758694 5.059704 2.418455 3.348832 1.457041 23 O 4.165620 3.729728 3.342702 2.428727 1.457357 16 17 18 19 20 16 C 0.000000 17 C 1.344557 0.000000 18 H 2.972155 2.971365 0.000000 19 H 1.066552 2.243424 3.873107 0.000000 20 H 2.247048 1.070235 3.876447 2.900311 0.000000 21 H 3.025002 3.025028 1.862662 3.930650 3.932205 22 O 1.406059 2.260831 2.085081 2.067440 3.324521 23 O 2.260634 1.405206 2.084908 3.320594 2.068614 21 22 23 21 H 0.000000 22 O 2.083289 0.000000 23 O 2.083899 2.331705 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7518803 0.8820227 0.8499217 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 369.0063848692 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.002567 0.000185 0.000816 Rot= 1.000000 -0.000028 -0.000268 0.000014 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.563373963060E-01 A.U. after 13 cycles NFock= 12 Conv=0.26D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000847632 -0.002710248 0.006205629 2 6 0.000698323 0.000435347 0.001377546 3 6 0.001315845 -0.001599099 -0.000072457 4 6 0.000243091 0.001050040 0.001491881 5 6 0.000923089 0.000784986 0.000038303 6 6 0.003112962 0.004188144 -0.005146080 7 1 0.000076154 -0.000348643 -0.001195888 8 1 -0.000266149 0.000212680 0.000020618 9 1 -0.000144926 0.000767630 -0.000027133 10 1 -0.001028398 -0.000631820 -0.002603355 11 1 0.000127150 -0.000233455 0.001182168 12 1 -0.000041214 -0.001265073 -0.000048520 13 1 0.001942779 -0.000617141 0.000104483 14 1 -0.000345811 -0.000027327 0.000086819 15 6 -0.000612590 -0.000060702 0.000240732 16 6 -0.001514737 -0.000678826 -0.000544547 17 6 -0.000283731 -0.000583767 -0.001168560 18 1 0.000104385 0.000015713 -0.000160089 19 1 0.000584385 0.000553690 -0.000163683 20 1 -0.000325615 0.000852920 0.000593536 21 1 -0.000080763 -0.000039011 -0.000039439 22 8 -0.001691481 0.000170345 -0.000229349 23 8 -0.001945115 -0.000236383 0.000057385 ------------------------------------------------------------------- Cartesian Forces: Max 0.006205629 RMS 0.001443961 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 50 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000057894 at pt 23 Maximum DWI gradient std dev = 0.804374584 at pt 26 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25428 NET REACTION COORDINATE UP TO THIS POINT = 7.94913 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.148554 -0.729840 -0.646627 2 6 0 2.147044 0.732289 -0.646070 3 6 0 1.575582 1.419222 0.351201 4 6 0 0.881408 0.770606 1.510138 5 6 0 0.879271 -0.771920 1.508741 6 6 0 1.578655 -1.419600 0.349408 7 1 0 2.648339 -1.221195 -1.478753 8 1 0 2.646323 1.225837 -1.475876 9 1 0 1.588273 2.508435 0.379773 10 1 0 1.348277 1.134167 2.443788 11 1 0 1.334400 -1.140430 2.457413 12 1 0 1.591622 -2.509817 0.377178 13 1 0 -0.164258 1.140687 1.529043 14 1 0 -0.175085 -1.139505 1.515104 15 6 0 -2.462046 -0.000971 0.403789 16 6 0 -1.027107 0.672317 -1.249138 17 6 0 -1.025709 -0.672317 -1.249637 18 1 0 -3.539051 -0.000500 0.190365 19 1 0 -0.545032 1.453730 -1.800497 20 1 0 -0.550390 -1.447212 -1.805982 21 1 0 -2.180489 -0.001805 1.463688 22 8 0 -1.864355 1.165695 -0.232672 23 8 0 -1.864371 -1.166358 -0.234453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462129 0.000000 3 C 2.437709 1.339029 0.000000 4 C 2.916956 2.500508 1.498571 0.000000 5 C 2.501692 2.917722 2.574073 1.542528 0.000000 6 C 1.338895 2.438169 2.838824 2.574966 1.500893 7 H 1.087956 2.181916 3.386937 4.002848 3.500938 8 H 2.181765 1.086944 2.126522 3.498348 4.002679 9 H 3.442940 2.125859 1.089661 2.190304 3.540901 10 H 3.696705 3.216638 2.124111 1.105371 2.174269 11 H 3.235197 3.714711 3.323570 2.180502 1.114863 12 H 2.127597 3.444819 3.929158 3.542481 2.192752 13 H 3.685310 3.200004 2.119419 1.109385 2.178860 14 H 3.200032 3.683283 3.311584 2.182825 1.116614 15 C 4.784585 4.783680 4.280439 3.605278 3.602733 16 C 3.523334 3.231490 3.145305 3.356441 3.650479 17 C 3.231543 3.521870 3.701882 3.651778 3.353732 18 H 5.794941 5.793814 5.310456 4.677271 4.674909 19 H 3.654421 3.016695 3.021257 3.669018 4.234762 20 H 3.023743 3.656743 4.170089 4.238563 3.672511 21 H 4.870737 4.870064 4.167135 3.158163 3.155510 22 O 4.457337 4.055868 3.498335 3.276080 3.783432 23 O 4.057586 4.457100 4.342982 3.786123 3.274428 6 7 8 9 10 6 C 0.000000 7 H 2.127384 0.000000 8 H 3.386726 2.447034 0.000000 9 H 3.928164 4.299767 2.491578 0.000000 10 H 3.310774 4.756493 4.130023 2.491259 0.000000 11 H 2.140393 4.150466 4.774005 4.206572 2.274679 12 H 1.090648 2.494329 4.301315 5.018253 4.196273 13 H 3.314265 4.747212 4.115356 2.502583 1.767643 14 H 2.124360 4.116015 4.743537 4.207835 2.890098 15 C 4.282842 5.581125 5.579752 4.764744 4.468635 16 C 3.704249 4.140896 3.721812 3.586767 4.415140 17 C 3.146122 3.721879 4.139805 4.427760 4.747692 18 H 5.313196 6.523791 6.522201 5.711400 5.500123 19 H 4.169911 4.178081 3.215907 3.227533 4.658400 20 H 3.029736 3.223357 4.180088 4.999855 5.322499 21 H 4.169284 5.784674 5.783274 4.656152 3.834478 22 O 4.344754 5.254938 4.679251 3.754821 4.181559 23 O 3.501350 4.681436 5.254530 5.079580 4.773520 11 12 13 14 15 11 H 0.000000 12 H 2.503750 0.000000 13 H 2.882939 4.211423 0.000000 14 H 1.779464 2.508761 2.280260 0.000000 15 C 4.464162 4.767310 2.801680 2.785943 0.000000 16 C 4.754081 4.430420 2.946552 3.413162 2.290095 17 C 4.419441 3.587945 3.427848 2.930123 2.290762 18 H 5.494495 5.714488 3.805732 3.790585 1.097948 19 H 5.328388 5.001725 3.365831 4.225511 3.263430 20 H 4.671519 3.237828 4.238952 3.356360 3.260235 21 H 3.826016 4.658267 2.318350 2.306220 1.096659 22 O 4.773552 5.081838 2.448386 3.349971 1.457198 23 O 4.180783 3.758039 3.364930 2.432151 1.456948 16 17 18 19 20 16 C 0.000000 17 C 1.344635 0.000000 18 H 2.972324 2.973522 0.000000 19 H 1.070981 2.248238 3.878462 0.000000 20 H 2.242708 1.065791 3.874335 2.900952 0.000000 21 H 3.023931 3.024110 1.862000 3.930421 3.929017 22 O 1.406275 2.261821 2.084125 2.069216 3.321008 23 O 2.260823 1.406425 2.084286 3.325359 2.067639 21 22 23 21 H 0.000000 22 O 2.083419 0.000000 23 O 2.083218 2.332054 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7535726 0.8740908 0.8424030 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 368.5437909699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.001948 -0.000159 0.000868 Rot= 1.000000 0.000018 -0.000096 -0.000005 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.565746107611E-01 A.U. after 12 cycles NFock= 11 Conv=0.96D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002454753 0.001327311 -0.002450046 2 6 0.002329215 -0.001631848 -0.001992037 3 6 0.000444615 0.002259076 0.002023153 4 6 0.001427809 -0.001379020 -0.000921348 5 6 0.000329529 -0.001656156 0.001027434 6 6 -0.000465052 -0.002019791 0.004383219 7 1 -0.000089208 0.000196078 0.000038490 8 1 0.000104845 -0.000045943 -0.000398022 9 1 -0.000549675 -0.000054701 -0.000187183 10 1 0.000760769 0.000671402 0.002276748 11 1 -0.000925714 0.000628459 -0.002580893 12 1 -0.000458897 0.000723455 -0.000177423 13 1 -0.001832964 0.000501316 0.000017370 14 1 0.001626883 0.000464279 0.000053455 15 6 -0.000689285 0.000142670 -0.000011809 16 6 -0.000235465 0.001047413 -0.000638831 17 6 -0.001779638 0.001281227 -0.000005993 18 1 -0.000063619 -0.000030255 -0.000142991 19 1 -0.000548193 -0.001195247 0.000714250 20 1 0.000710938 -0.000851054 -0.000326378 21 1 0.000024208 0.000001754 0.000222995 22 8 -0.001274399 -0.000195529 -0.000537250 23 8 -0.001301456 -0.000184894 -0.000386911 ------------------------------------------------------------------- Cartesian Forces: Max 0.004383219 RMS 0.001226035 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000044322 at pt 22 Maximum DWI gradient std dev = 0.854414282 at pt 26 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25516 NET REACTION COORDINATE UP TO THIS POINT = 8.20430 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.157637 -0.730571 -0.645834 2 6 0 2.157125 0.731167 -0.646864 3 6 0 1.589908 1.421999 0.356885 4 6 0 0.892619 0.770549 1.513375 5 6 0 0.891417 -0.772321 1.511306 6 6 0 1.587559 -1.420274 0.353927 7 1 0 2.655689 -1.221107 -1.480291 8 1 0 2.655481 1.223691 -1.478740 9 1 0 1.596603 2.509731 0.381500 10 1 0 1.355198 1.134928 2.456126 11 1 0 1.356305 -1.138181 2.444884 12 1 0 1.596433 -2.508394 0.377795 13 1 0 -0.157945 1.139759 1.528098 14 1 0 -0.154143 -1.139981 1.528999 15 6 0 -2.471734 -0.001088 0.402348 16 6 0 -1.036661 0.672906 -1.250160 17 6 0 -1.037397 -0.671338 -1.251486 18 1 0 -3.549056 -0.001223 0.190387 19 1 0 -0.558139 1.448370 -1.803182 20 1 0 -0.553909 -1.450896 -1.802710 21 1 0 -2.188536 -0.001935 1.461689 22 8 0 -1.875896 1.165289 -0.235969 23 8 0 -1.875375 -1.166642 -0.237185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461738 0.000000 3 C 2.441581 1.344059 0.000000 4 C 2.918186 2.503429 1.499356 0.000000 5 C 2.501661 2.918936 2.575970 1.542872 0.000000 6 C 1.341716 2.440223 2.842276 2.574290 1.497993 7 H 1.088577 2.180491 3.390739 4.004640 3.501959 8 H 2.181908 1.087638 2.131734 3.502252 4.004543 9 H 3.445247 2.129556 1.088031 2.191230 3.541979 10 H 3.707580 3.230272 2.131740 1.111545 2.178389 11 H 3.218822 3.700632 3.311923 2.173929 1.105234 12 H 2.126833 3.443698 3.930454 3.540673 2.189941 13 H 3.685923 3.202648 2.122826 1.113650 2.181168 14 H 3.200287 3.684770 3.313504 2.178550 1.108459 15 C 4.802281 4.802435 4.303973 3.626110 3.624276 16 C 3.540974 3.250789 3.169006 3.371762 3.664951 17 C 3.252470 3.540841 3.724466 3.667213 3.370985 18 H 5.813566 5.813595 5.335001 4.698341 4.696512 19 H 3.669152 3.037122 3.046422 3.682891 4.244822 20 H 3.034751 3.667027 4.184893 4.245430 3.678605 21 H 4.884852 4.885509 4.186266 3.176935 3.175227 22 O 4.475674 4.077077 3.525503 3.298590 3.803331 23 O 4.077050 4.475553 4.366024 3.805123 3.296642 6 7 8 9 10 6 C 0.000000 7 H 2.131883 0.000000 8 H 3.389643 2.444798 0.000000 9 H 3.930113 4.301986 2.497122 0.000000 10 H 3.316970 4.768391 4.145092 2.500487 0.000000 11 H 2.122535 4.135490 4.760370 4.197923 2.273137 12 H 1.088417 2.496320 4.300786 5.018126 4.201362 13 H 3.313492 4.747697 4.118675 2.503987 1.775067 14 H 2.119642 4.117956 4.746307 4.207406 2.883207 15 C 4.300499 5.596717 5.597045 4.780796 4.489314 16 C 3.720354 4.156163 3.739991 3.601433 4.435202 17 C 3.166804 3.740786 4.156937 4.441148 4.767965 18 H 5.331535 6.540500 6.540847 5.728806 5.520518 19 H 4.181657 4.190352 3.237761 3.246880 4.679830 20 H 3.039392 3.233926 4.190294 5.008198 5.335622 21 H 4.183027 5.797253 5.797654 4.669320 3.852196 22 O 4.362183 5.270530 4.699072 3.774526 4.205742 23 O 3.522167 4.698811 5.271035 5.094421 4.794555 11 12 13 14 15 11 H 0.000000 12 H 2.491586 0.000000 13 H 2.884868 4.208332 0.000000 14 H 1.766437 2.502467 2.279744 0.000000 15 C 4.485400 4.778825 2.814687 2.817384 0.000000 16 C 4.760218 4.438930 2.951070 3.433530 2.290085 17 C 4.428420 3.600888 3.432141 2.954803 2.289482 18 H 5.517064 5.726874 3.819810 3.822838 1.097976 19 H 5.329297 5.005479 3.369395 4.238656 3.259929 20 H 4.667843 3.239888 4.238226 3.369980 3.262250 21 H 3.850146 4.667242 2.330488 2.332045 1.096542 22 O 4.789580 5.092124 2.462507 3.375473 1.457020 23 O 4.199769 3.772527 3.374208 2.466325 1.457107 16 17 18 19 20 16 C 0.000000 17 C 1.344245 0.000000 18 H 2.973509 2.972622 0.000000 19 H 1.065908 2.242146 3.875722 0.000000 20 H 2.246975 1.070196 3.878774 2.899270 0.000000 21 H 3.022640 3.022340 1.862049 3.926954 3.927823 22 O 1.405468 2.259990 2.083745 2.067069 3.323665 23 O 2.261304 1.405823 2.083801 3.320504 2.068318 21 22 23 21 H 0.000000 22 O 2.083795 0.000000 23 O 2.083455 2.331931 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7519186 0.8657042 0.8347356 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.9879149401 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.001802 -0.000134 0.000756 Rot= 1.000000 0.000042 -0.000341 0.000012 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.568140227584E-01 A.U. after 12 cycles NFock= 11 Conv=0.76D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123936 0.000219630 -0.000294411 2 6 0.000280440 0.001557232 0.002742626 3 6 0.001490688 -0.002302588 -0.002312710 4 6 0.001014097 0.000702699 0.000595770 5 6 0.001923751 0.001589607 -0.000827389 6 6 0.001342972 0.000004391 -0.001478666 7 1 -0.000339554 0.000057820 0.000583300 8 1 -0.000304694 -0.000097632 0.000152309 9 1 -0.000074407 0.000318446 -0.000018018 10 1 -0.000446708 -0.000235501 -0.000613737 11 1 0.000768657 -0.000688611 0.002505951 12 1 -0.000254178 -0.000407676 -0.000026068 13 1 0.000240179 -0.000098160 -0.000079164 14 1 -0.002233334 -0.000622784 -0.000135229 15 6 -0.000829518 -0.000113640 -0.000014246 16 6 -0.001122585 -0.000787367 -0.000179804 17 6 0.000006402 -0.001363893 -0.000649479 18 1 -0.000091024 0.000018197 -0.000089859 19 1 0.000626086 0.000866274 -0.000407182 20 1 -0.000385288 0.000862823 0.000458884 21 1 0.000074990 0.000036367 0.000218855 22 8 -0.001491168 0.000440535 0.000118600 23 8 -0.001319739 0.000043832 -0.000250334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002742626 RMS 0.000955989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000033952 at pt 23 Maximum DWI gradient std dev = 0.823238885 at pt 26 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25561 NET REACTION COORDINATE UP TO THIS POINT = 8.45990 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171130 -0.729548 -0.643672 2 6 0 2.171844 0.732229 -0.639824 3 6 0 1.598194 1.418881 0.354903 4 6 0 0.901796 0.770686 1.513709 5 6 0 0.902106 -0.772050 1.512261 6 6 0 1.600129 -1.420283 0.354270 7 1 0 2.669484 -1.220870 -1.474803 8 1 0 2.668938 1.224094 -1.473108 9 1 0 1.604135 2.507975 0.379973 10 1 0 1.358667 1.137452 2.459265 11 1 0 1.357292 -1.140756 2.459123 12 1 0 1.602287 -2.507439 0.375533 13 1 0 -0.151546 1.137532 1.523066 14 1 0 -0.152519 -1.138911 1.518316 15 6 0 -2.482272 -0.000706 0.400950 16 6 0 -1.046562 0.672606 -1.251425 17 6 0 -1.046565 -0.671864 -1.252645 18 1 0 -3.559837 -0.000666 0.189290 19 1 0 -0.562013 1.452611 -1.800582 20 1 0 -0.566333 -1.447207 -1.805888 21 1 0 -2.198125 -0.001194 1.460253 22 8 0 -1.886905 1.165833 -0.237797 23 8 0 -1.886829 -1.166204 -0.239520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461782 0.000000 3 C 2.437448 1.337926 0.000000 4 C 2.918254 2.500441 1.499320 0.000000 5 C 2.502054 2.916600 2.573751 1.542737 0.000000 6 C 1.341286 2.438933 2.839165 2.575328 1.499461 7 H 1.086523 2.181612 3.385819 4.002777 3.499659 8 H 2.180021 1.087840 2.127454 3.499921 4.002338 9 H 3.442512 2.124983 1.089399 2.190162 3.540266 10 H 3.711334 3.229523 2.136567 1.112351 2.179785 11 H 3.234001 3.711474 3.322276 2.180572 1.113412 12 H 2.126795 3.442498 3.926376 3.540090 2.189516 13 H 3.684504 3.200079 2.122582 1.115434 2.181009 14 H 3.200174 3.682581 3.310715 2.181322 1.116628 15 C 4.824582 4.825060 4.320596 3.644886 3.644722 16 C 3.562154 3.276545 3.183072 3.384034 3.677267 17 C 3.275322 3.564434 3.734994 3.678285 3.384089 18 H 5.836872 5.837528 5.352367 4.717546 4.717438 19 H 3.683792 3.056187 3.051843 3.686772 4.250610 20 H 3.059327 3.688803 4.191498 4.253725 3.690835 21 H 4.903813 4.903556 4.201244 3.195022 3.195051 22 O 4.497205 4.101595 3.544185 3.316741 3.820560 23 O 4.101346 4.498568 4.379656 3.821228 3.316964 6 7 8 9 10 6 C 0.000000 7 H 2.128097 0.000000 8 H 3.387388 2.444964 0.000000 9 H 3.928345 4.298773 2.493204 0.000000 10 H 3.321342 4.770410 4.145827 2.502408 0.000000 11 H 2.137173 4.147775 4.772355 4.206785 2.278208 12 H 1.087366 2.493574 4.298785 5.015416 4.205534 13 H 3.313136 4.744206 4.115785 2.503436 1.776855 14 H 2.122722 4.114509 4.742682 4.204930 2.889792 15 C 4.322427 5.616746 5.616689 4.795065 4.503874 16 C 3.736765 4.176619 3.762741 3.613341 4.446395 17 C 3.185483 3.762949 4.177107 4.450060 4.778812 18 H 5.354230 6.562206 6.562106 5.744236 5.535322 19 H 4.191869 4.206685 3.255534 3.249740 4.683443 20 H 3.059505 3.260577 4.208750 5.013221 5.345804 21 H 4.202825 5.813414 5.813281 4.681892 3.865916 22 O 4.381547 5.290295 4.720709 3.790824 4.220035 23 O 3.546268 4.721112 5.290584 5.105898 4.808692 11 12 13 14 15 11 H 0.000000 12 H 2.503836 0.000000 13 H 2.888493 4.204590 0.000000 14 H 1.778947 2.501633 2.276449 0.000000 15 C 4.503115 4.792492 2.826131 2.823432 0.000000 16 C 4.778594 4.447030 2.952120 3.428173 2.290186 17 C 4.446978 3.610639 3.432134 2.948843 2.290433 18 H 5.534447 5.741613 3.832871 3.830369 1.098156 19 H 5.343629 5.010156 3.363688 4.230692 3.262862 20 H 4.688770 3.253552 4.234957 3.364018 3.260877 21 H 3.864884 4.679851 2.342889 2.341425 1.096751 22 O 4.808175 5.103290 2.472431 3.376963 1.457146 23 O 4.219910 3.788289 3.380106 2.469527 1.457100 16 17 18 19 20 16 C 0.000000 17 C 1.344471 0.000000 18 H 2.974139 2.974259 0.000000 19 H 1.069939 2.246869 3.880535 0.000000 20 H 2.243136 1.066704 3.877406 2.899826 0.000000 21 H 3.022135 3.022532 1.862689 3.927271 3.927006 22 O 1.406019 2.261243 2.083705 2.068787 3.321265 23 O 2.260801 1.406000 2.083581 3.324191 2.067893 21 22 23 21 H 0.000000 22 O 2.083791 0.000000 23 O 2.084078 2.332038 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7537667 0.8576790 0.8271518 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 367.4972089045 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.001674 0.000222 0.000065 Rot= 1.000000 -0.000083 -0.000015 0.000012 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.570106466803E-01 A.U. after 12 cycles NFock= 11 Conv=0.68D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001297627 -0.000053074 0.000569532 2 6 0.002535951 -0.002191237 -0.003681906 3 6 -0.000666185 0.002693991 0.004112584 4 6 -0.000145193 0.000111144 0.000863754 5 6 -0.000339522 -0.000704695 0.001274049 6 6 0.000176769 0.000607841 0.000850827 7 1 0.000093886 -0.000061858 -0.000454898 8 1 0.000063156 0.000045037 0.000074270 9 1 -0.000282344 0.000091197 -0.000038012 10 1 -0.000443923 -0.000328479 -0.001401815 11 1 -0.000704817 0.000516648 -0.001840920 12 1 -0.000003907 -0.000859164 0.000030646 13 1 0.000970795 -0.000291725 0.000079952 14 1 0.001494625 0.000425433 0.000131290 15 6 -0.000795450 0.000047444 -0.000126301 16 6 -0.000189364 0.000780286 -0.000369009 17 6 -0.000914181 0.000672935 0.000054750 18 1 -0.000019349 0.000005539 -0.000022382 19 1 -0.000367851 -0.000753788 0.000425351 20 1 0.000403790 -0.000553260 -0.000218755 21 1 0.000046687 -0.000030977 0.000096462 22 8 -0.001064992 -0.000013177 -0.000249472 23 8 -0.001146208 -0.000156062 -0.000159997 ------------------------------------------------------------------- Cartesian Forces: Max 0.004112584 RMS 0.001029992 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000025025 at pt 22 Maximum DWI gradient std dev = 0.880517398 at pt 27 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25551 NET REACTION COORDINATE UP TO THIS POINT = 8.71541 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183602 -0.729777 -0.641741 2 6 0 2.181816 0.730935 -0.644445 3 6 0 1.609832 1.422728 0.359907 4 6 0 0.913020 0.770632 1.516015 5 6 0 0.909300 -0.771970 1.513297 6 6 0 1.609073 -1.420493 0.355915 7 1 0 2.685534 -1.222388 -1.469494 8 1 0 2.683465 1.224856 -1.470931 9 1 0 1.610788 2.510683 0.380538 10 1 0 1.381000 1.132640 2.449409 11 1 0 1.367883 -1.140168 2.452466 12 1 0 1.616693 -2.512065 0.379088 13 1 0 -0.132699 1.139989 1.535386 14 1 0 -0.140590 -1.137881 1.522719 15 6 0 -2.494669 -0.000917 0.397988 16 6 0 -1.055539 0.672779 -1.250793 17 6 0 -1.055583 -0.672129 -1.251988 18 1 0 -3.571949 -0.000316 0.184217 19 1 0 -0.574364 1.448921 -1.801231 20 1 0 -0.569453 -1.451304 -1.801137 21 1 0 -2.213326 -0.002300 1.457574 22 8 0 -1.898253 1.165615 -0.239151 23 8 0 -1.898832 -1.166370 -0.242445 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460715 0.000000 3 C 2.442496 1.347021 0.000000 4 C 2.919163 2.505794 1.499120 0.000000 5 C 2.503959 2.921279 2.576383 1.542609 0.000000 6 C 1.342568 2.440778 2.843223 2.575141 1.499932 7 H 1.086175 2.179428 3.391235 4.003398 3.500703 8 H 2.181286 1.085675 2.131622 3.501806 4.005071 9 H 3.445831 2.131706 1.088152 2.191795 3.542745 10 H 3.697022 3.220964 2.121918 1.105115 2.174016 11 H 3.226133 3.708689 3.317496 2.176006 1.108110 12 H 2.130734 3.447322 3.934845 3.544554 2.194257 13 H 3.687974 3.205615 2.120874 1.109202 2.177576 14 H 3.202078 3.685463 3.312525 2.180038 1.111867 15 C 4.847523 4.846832 4.344553 3.668462 3.664074 16 C 3.581919 3.294163 3.203277 3.397062 3.686202 17 C 3.296672 3.580286 3.753807 3.690366 3.393749 18 H 5.860093 5.858944 5.376502 4.741624 4.737457 19 H 3.701016 3.074115 3.072770 3.698177 4.256725 20 H 3.073127 3.697240 4.204694 4.258900 3.692381 21 H 4.926389 4.926802 4.225175 3.221006 3.216564 22 O 4.518421 4.123126 3.568142 3.337645 3.835057 23 O 4.125084 4.518081 4.401929 3.840661 3.335234 6 7 8 9 10 6 C 0.000000 7 H 2.128411 0.000000 8 H 3.389625 2.447245 0.000000 9 H 3.931254 4.302734 2.496383 0.000000 10 H 3.309565 4.754552 4.132068 2.496404 0.000000 11 H 2.128915 4.138204 4.766250 4.204832 2.272849 12 H 1.091845 2.494583 4.304085 5.022752 4.198292 13 H 3.313758 4.748954 4.120185 2.500444 1.768270 14 H 2.121938 4.116729 4.745498 4.205226 2.886046 15 C 4.342541 5.640388 5.639898 4.812818 4.529248 16 C 3.750128 4.199418 3.785949 3.626078 4.454178 17 C 3.200905 3.787618 4.198449 4.461499 4.784817 18 H 5.374884 6.586677 6.585649 5.762328 5.562948 19 H 4.201692 4.227632 3.282188 3.265325 4.689502 20 H 3.065910 3.279837 4.225203 5.021006 5.343050 21 H 4.223228 5.835680 5.836147 4.700950 3.897564 22 O 4.398113 5.312947 4.744780 3.808752 4.240630 23 O 3.567634 4.746072 5.312683 5.121159 4.825850 11 12 13 14 15 11 H 0.000000 12 H 2.498580 0.000000 13 H 2.879566 4.211282 0.000000 14 H 1.771983 2.506854 2.277919 0.000000 15 C 4.520849 4.817625 2.859063 2.845943 0.000000 16 C 4.782665 4.465487 2.971988 3.436276 2.289856 17 C 4.451430 3.631368 3.450354 2.958570 2.289959 18 H 5.553932 5.767917 3.867091 3.854850 1.098286 19 H 5.345059 5.024334 3.379870 4.234188 3.259780 20 H 4.684359 3.264634 4.247110 3.366033 3.262856 21 H 3.887108 4.704369 2.374844 2.364322 1.096302 22 O 4.819656 5.124685 2.503361 3.391115 1.456865 23 O 4.234933 3.815248 3.405760 2.491592 1.457208 16 17 18 19 20 16 C 0.000000 17 C 1.344908 0.000000 18 H 2.973992 2.974242 0.000000 19 H 1.066259 2.243233 3.876572 0.000000 20 H 2.247417 1.070047 3.880977 2.900229 0.000000 21 H 3.021829 3.021715 1.862069 3.925818 3.926974 22 O 1.405872 2.261247 2.083241 2.067134 3.324722 23 O 2.260615 1.405176 2.083517 3.320208 2.068323 21 22 23 21 H 0.000000 22 O 2.083787 0.000000 23 O 2.084233 2.331988 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7531202 0.8496446 0.8193999 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.9508455801 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.001632 -0.000096 0.000212 Rot= 1.000000 0.000047 -0.000296 0.000010 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.571252624184E-01 A.U. after 12 cycles NFock= 11 Conv=0.66D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046177 -0.000697150 0.001514215 2 6 -0.001487597 0.003498941 0.006360441 3 6 0.002548986 -0.003992564 -0.005966399 4 6 0.001814532 -0.000700108 -0.001743166 5 6 0.001206165 -0.000247916 -0.001383071 6 6 0.001054327 -0.000270406 -0.000527019 7 1 0.000179263 -0.000275429 -0.000603986 8 1 -0.000058392 0.000202149 -0.000667013 9 1 0.000120767 0.000112598 0.000063221 10 1 0.000674641 0.000677126 0.002594687 11 1 0.000165987 -0.000295705 0.000884250 12 1 -0.000222034 0.001500673 -0.000040693 13 1 -0.001861556 0.000561993 -0.000097926 14 1 -0.000635708 -0.000098483 -0.000048780 15 6 -0.000988475 -0.000027511 -0.000183337 16 6 -0.000771737 -0.001138173 0.000085833 17 6 0.000112661 -0.000117744 -0.000576945 18 1 -0.000004548 -0.000028404 -0.000012891 19 1 0.000554650 0.000676070 -0.000347678 20 1 -0.000370113 0.000823464 0.000432988 21 1 0.000180089 -0.000019081 0.000234712 22 8 -0.001021371 0.000117348 -0.000178073 23 8 -0.001236714 -0.000261686 0.000206629 ------------------------------------------------------------------- Cartesian Forces: Max 0.006360441 RMS 0.001481589 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000044069 at pt 25 Maximum DWI gradient std dev = 1.032317847 at pt 35 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25350 NET REACTION COORDINATE UP TO THIS POINT = 8.96891 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.197706 -0.730105 -0.635669 2 6 0 2.198460 0.732820 -0.631814 3 6 0 1.616081 1.418480 0.353686 4 6 0 0.920082 0.770460 1.513325 5 6 0 0.920655 -0.772318 1.512246 6 6 0 1.618075 -1.420429 0.354870 7 1 0 2.702461 -1.219963 -1.467222 8 1 0 2.700636 1.223757 -1.464342 9 1 0 1.620630 2.509606 0.378012 10 1 0 1.380089 1.135633 2.459863 11 1 0 1.385044 -1.138038 2.449448 12 1 0 1.620291 -2.508205 0.375105 13 1 0 -0.132182 1.138747 1.525637 14 1 0 -0.126357 -1.139272 1.529271 15 6 0 -2.507418 -0.000865 0.394344 16 6 0 -1.063195 0.672136 -1.251093 17 6 0 -1.063135 -0.671845 -1.251653 18 1 0 -3.583233 -0.000578 0.173391 19 1 0 -0.577565 1.452272 -1.798722 20 1 0 -0.582551 -1.448046 -1.802139 21 1 0 -2.234057 -0.001648 1.455249 22 8 0 -1.907873 1.165449 -0.241031 23 8 0 -1.907838 -1.166606 -0.240995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462930 0.000000 3 C 2.435884 1.334356 0.000000 4 C 2.915853 2.497457 1.499703 0.000000 5 C 2.499236 2.914656 2.574000 1.542778 0.000000 6 C 1.339286 2.438621 2.838910 2.574724 1.498653 7 H 1.089136 2.182953 3.384865 4.002789 3.500350 8 H 2.181104 1.089175 2.125889 3.498907 4.001590 9 H 3.443297 2.123819 1.091407 2.191879 3.542242 10 H 3.705644 3.223423 2.138147 1.113953 2.179297 11 H 3.216330 3.695393 3.313817 2.175978 1.108041 12 H 2.125256 3.442733 3.926746 3.540548 2.189951 13 H 3.686764 3.201760 2.123239 1.114920 2.181929 14 H 3.202445 3.685077 3.310617 2.177697 1.109586 15 C 4.871439 4.872021 4.361128 3.687115 3.687348 16 C 3.602569 3.320479 3.211053 3.403683 3.695693 17 C 3.319023 3.604897 3.758293 3.695740 3.403624 18 H 5.882691 5.883384 5.392504 4.761278 4.761631 19 H 3.717202 3.096062 3.073449 3.698307 4.260983 20 H 3.099342 3.722883 4.206963 4.262860 3.701539 21 H 4.954101 4.954037 4.248972 3.247786 3.247983 22 O 4.539234 4.147512 3.582732 3.351285 3.850909 23 O 4.147504 4.541172 4.410705 3.850584 3.351073 6 7 8 9 10 6 C 0.000000 7 H 2.129812 0.000000 8 H 3.387210 2.443723 0.000000 9 H 3.930104 4.299411 2.492807 0.000000 10 H 3.319802 4.766497 4.141375 2.505945 0.000000 11 H 2.126335 4.133111 4.756744 4.201387 2.273701 12 H 1.087967 2.494961 4.298634 5.017812 4.204934 13 H 3.314133 4.749307 4.119716 2.503727 1.777569 14 H 2.121629 4.121613 4.747369 4.206147 2.882807 15 C 4.363074 5.665198 5.663766 4.831513 4.546505 16 C 3.761270 4.219824 3.810011 3.637746 4.467175 17 C 3.214060 3.811379 4.219539 4.469903 4.797048 18 H 5.394675 6.609725 6.608190 5.781270 5.581532 19 H 4.208468 4.243736 3.303124 3.269280 4.697682 20 H 3.081592 3.309908 4.246405 5.026935 5.356493 21 H 4.250023 5.864668 5.863175 4.724981 3.919784 22 O 4.412955 5.333752 4.768464 3.826265 4.255163 23 O 3.584905 4.770884 5.333709 5.133010 4.837913 11 12 13 14 15 11 H 0.000000 12 H 2.497118 0.000000 13 H 2.887759 4.206560 0.000000 14 H 1.769480 2.501371 2.278029 0.000000 15 C 4.546193 4.829608 2.867104 2.872887 0.000000 16 C 4.792140 4.467682 2.965593 3.448084 2.290453 17 C 4.461957 3.635841 3.443582 2.971461 2.290300 18 H 5.581937 5.779754 3.877678 3.883945 1.098271 19 H 5.348690 5.024090 3.368684 4.242078 3.262742 20 H 4.695053 3.273659 4.238918 3.376648 3.259446 21 H 3.921441 4.722874 2.392349 2.396260 1.095558 22 O 4.836117 5.130624 2.504977 3.408740 1.457205 23 O 4.252337 3.824547 3.404203 2.511625 1.456745 16 17 18 19 20 16 C 0.000000 17 C 1.343981 0.000000 18 H 2.971917 2.971910 0.000000 19 H 1.069742 2.246538 3.877376 0.000000 20 H 2.242731 1.066060 3.873239 2.900324 0.000000 21 H 3.024763 3.024490 1.861031 3.930163 3.928119 22 O 1.406081 2.260661 2.082834 2.068427 3.320225 23 O 2.261569 1.407033 2.082856 3.324856 2.067067 21 22 23 21 H 0.000000 22 O 2.084677 0.000000 23 O 2.083456 2.332056 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7581496 0.8428141 0.8123555 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.5737583051 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.002314 -0.000252 0.000357 Rot= 1.000000 0.000069 0.000103 -0.000055 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.572377199131E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002641846 0.001128074 -0.002404238 2 6 0.004259643 -0.004573445 -0.007635671 3 6 -0.002013439 0.005635184 0.007863495 4 6 -0.000166486 0.000842629 0.001180853 5 6 0.001238863 0.000941482 0.000003625 6 6 -0.000019601 -0.001028099 0.001271658 7 1 -0.000496884 0.000379016 0.000583666 8 1 -0.000136804 -0.000241428 0.000449181 9 1 -0.000518298 -0.000765012 -0.000062177 10 1 -0.000736020 -0.000396417 -0.002082119 11 1 0.000250392 -0.000287034 0.001116864 12 1 -0.000261004 -0.000686075 0.000011940 13 1 0.000776645 -0.000431272 0.000029392 14 1 -0.001652521 -0.000504342 -0.000153109 15 6 -0.001051595 0.000029787 -0.000457261 16 6 -0.000217626 0.001128722 -0.000048272 17 6 -0.001179020 -0.000061785 0.000630314 18 1 -0.000111168 0.000010541 0.000012170 19 1 -0.000247499 -0.000689137 0.000383628 20 1 0.000665207 -0.000735694 -0.000401415 21 1 0.000380361 0.000077085 0.000480956 22 8 -0.000857596 0.000038239 -0.000119390 23 8 -0.000547395 0.000188982 -0.000654091 ------------------------------------------------------------------- Cartesian Forces: Max 0.007863495 RMS 0.001853583 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000059780 at pt 36 Maximum DWI gradient std dev = 1.273327432 at pt 66 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.25051 NET REACTION COORDINATE UP TO THIS POINT = 9.21942 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211660 -0.730623 -0.636657 2 6 0 2.208929 0.729561 -0.639788 3 6 0 1.630106 1.423249 0.362646 4 6 0 0.928990 0.770928 1.516043 5 6 0 0.927724 -0.772168 1.513211 6 6 0 1.629713 -1.420497 0.357575 7 1 0 2.723879 -1.221139 -1.459980 8 1 0 2.722474 1.223355 -1.458393 9 1 0 1.627799 2.509351 0.378460 10 1 0 1.390445 1.136087 2.456938 11 1 0 1.381846 -1.140462 2.462539 12 1 0 1.627225 -2.507623 0.374119 13 1 0 -0.123104 1.136514 1.527384 14 1 0 -0.128637 -1.138087 1.516033 15 6 0 -2.522435 -0.000793 0.386112 16 6 0 -1.067509 0.673363 -1.247881 17 6 0 -1.068659 -0.671112 -1.250049 18 1 0 -3.594915 -0.001074 0.149086 19 1 0 -0.583917 1.450099 -1.795558 20 1 0 -0.580746 -1.450319 -1.797512 21 1 0 -2.264859 -0.001173 1.450329 22 8 0 -1.916007 1.165519 -0.241434 23 8 0 -1.915623 -1.166136 -0.243731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460189 0.000000 3 C 2.444581 1.349486 0.000000 4 C 2.921304 2.507501 1.499137 0.000000 5 C 2.504426 2.920972 2.576236 1.543099 0.000000 6 C 1.342791 2.439871 2.843750 2.575928 1.499538 7 H 1.086662 2.177870 3.392800 4.005830 3.502515 8 H 2.180415 1.085208 2.132935 3.502649 4.004207 9 H 3.445111 2.131243 1.086220 2.191927 3.542052 10 H 3.705311 3.228759 2.127429 1.109758 2.178570 11 H 3.234436 3.715573 3.323221 2.180446 1.114941 12 H 2.126255 3.441764 3.930889 3.541246 2.190579 13 H 3.690582 3.209458 2.124282 1.113859 2.178877 14 H 3.205790 3.687802 3.314199 2.182410 1.117945 15 C 4.897996 4.896089 4.389993 3.712766 3.710656 16 C 3.619077 3.332864 3.230054 3.410983 3.700559 17 C 3.337706 3.616197 3.777626 3.704234 3.410478 18 H 5.904740 5.902606 5.419885 4.788557 4.786406 19 H 3.730128 3.107245 3.092000 3.703629 4.262802 20 H 3.108549 3.724847 4.220372 4.265313 3.700845 21 H 4.992678 4.991727 4.287515 3.286508 3.284962 22 O 4.559516 4.166994 3.606418 3.367259 3.862669 23 O 4.168756 4.556583 4.432245 3.865339 3.365512 6 7 8 9 10 6 C 0.000000 7 H 2.130833 0.000000 8 H 3.388484 2.444495 0.000000 9 H 3.929904 4.300908 2.495221 0.000000 10 H 3.316729 4.762017 4.136633 2.502451 0.000000 11 H 2.137927 4.146531 4.770600 4.210109 2.276572 12 H 1.087254 2.494315 4.298589 5.016976 4.203667 13 H 3.313476 4.752703 4.125496 2.504071 1.776205 14 H 2.124517 4.123153 4.748942 4.205110 2.892193 15 C 4.388246 5.693954 5.692961 4.850292 4.570716 16 C 3.773161 4.243672 3.835463 3.644246 4.470048 17 C 3.229124 3.837961 4.243242 4.476413 4.801553 18 H 5.418022 6.633613 6.632694 5.799276 5.610092 19 H 4.216215 4.264932 3.331263 3.277203 4.698982 20 H 3.087299 3.329714 4.263191 5.029067 5.354945 21 H 4.286757 5.903027 5.902002 4.754411 3.958266 22 O 4.429269 5.358128 4.795815 3.840406 4.267869 23 O 3.604951 4.796589 5.356959 5.143167 4.850147 11 12 13 14 15 11 H 0.000000 12 H 2.508155 0.000000 13 H 2.885136 4.203974 0.000000 14 H 1.782537 2.502528 2.274636 0.000000 15 C 4.566597 4.848094 2.890114 2.881047 0.000000 16 C 4.801720 4.473382 2.967912 3.435411 2.289373 17 C 4.473095 3.643966 3.446116 2.958533 2.289064 18 H 5.605214 5.796911 3.904777 3.895694 1.098360 19 H 5.357857 5.025954 3.369366 4.227603 3.259237 20 H 4.700619 3.272462 4.237461 3.358790 3.261825 21 H 3.952342 4.752772 2.426393 2.420814 1.094944 22 O 4.848181 5.140561 2.518741 3.404407 1.456659 23 O 4.265895 3.838372 3.413527 2.508162 1.457034 16 17 18 19 20 16 C 0.000000 17 C 1.344477 0.000000 18 H 2.965496 2.964541 0.000000 19 H 1.066364 2.243232 3.866996 0.000000 20 H 2.247011 1.070019 3.869726 2.900421 0.000000 21 H 3.028032 3.028490 1.860720 3.932879 3.935065 22 O 1.405383 2.260203 2.081389 2.066579 3.323690 23 O 2.260833 1.405373 2.081273 3.320586 2.068065 21 22 23 21 H 0.000000 22 O 2.084450 0.000000 23 O 2.085412 2.331656 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7574928 0.8352891 0.8052105 Standard basis: VSTO-6G (5D, 7F) 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 366.0285974081 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "H:\Labs\Year 3\Computational\Exercises\2\TS_EXO_PM6_IRC.chk" B after Tr= 0.003351 0.000413 -0.000437 Rot= 1.000000 -0.000102 0.000293 0.000080 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911121. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.573132830415E-01 A.U. after 13 cycles NFock= 12 Conv=0.24D-08 -V/T= 0.9985 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Calling FoFJK, ICntrl= 2147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162421 -0.000393146 0.001683969 2 6 -0.002088768 0.005122909 0.009033788 3 6 0.003340550 -0.006442093 -0.007757811 4 6 0.000557935 -0.000163294 -0.000549654 5 6 -0.000651010 -0.000922733 0.001059531 6 6 0.000775767 0.001552217 -0.000557503 7 1 -0.000324152 -0.000448522 -0.000443876 8 1 -0.000393874 0.000373258 -0.000996014 9 1 0.000216069 0.000931941 0.000283785 10 1 -0.000336067 -0.000082046 0.000296927 11 1 -0.001123342 0.000585401 -0.002500244 12 1 0.000130737 -0.000871299 0.000327386 13 1 0.000372024 0.000012117 -0.000027767 14 1 0.002150626 0.000731669 0.000158325 15 6 -0.001479975 -0.000104718 -0.000647122 16 6 -0.000616241 -0.000747493 -0.000102568 17 6 0.000517732 -0.000845584 -0.000513204 18 1 -0.000304773 0.000023987 0.000206739 19 1 0.000657781 0.000637689 -0.000326895 20 1 -0.000255048 0.000794190 0.000437600 21 1 0.000596202 -0.000057813 0.000569180 22 8 -0.000940179 0.000495547 0.000202839 23 8 -0.000964413 -0.000182183 0.000162588 ------------------------------------------------------------------- Cartesian Forces: Max 0.009033788 RMS 0.001945349 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 20 Modified Bulirsch-Stoer Extrapolation Cycles: EPS = 0.000010000000000 Maximum DWI energy std dev = 0.000070968 at pt 38 Maximum DWI gradient std dev = 1.878070161 at pt 38 WARNING: Bulirsch-Stoer Method is not Converging Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09461 NET REACTION COORDINATE UP TO THIS POINT = 9.31403 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 PES minimum detected on this side of the pathway. Magnitude of the gradient = 0.0000328 Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -0.005433 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.05201 -9.31403 2 -0.05195 -9.21942 3 -0.05180 -8.96891 4 -0.05164 -8.71541 5 -0.05144 -8.45990 6 -0.05124 -8.20430 7 -0.05101 -7.94913 8 -0.05076 -7.69486 9 -0.05048 -7.44126 10 -0.05016 -7.18843 11 -0.04979 -6.93473 12 -0.04936 -6.68027 13 -0.04888 -6.42504 14 -0.04836 -6.16956 15 -0.04777 -5.91484 16 -0.04709 -5.65980 17 -0.04631 -5.40343 18 -0.04544 -5.14616 19 -0.04447 -4.88866 20 -0.04338 -4.63108 21 -0.04217 -4.37351 22 -0.04081 -4.11598 23 -0.03930 -3.85850 24 -0.03763 -3.60113 25 -0.03578 -3.34379 26 -0.03374 -3.08654 27 -0.03149 -2.82923 28 -0.02904 -2.57193 29 -0.02637 -2.31467 30 -0.02352 -2.05876 31 -0.02042 -1.80218 32 -0.01713 -1.54546 33 -0.01367 -1.28797 34 -0.01013 -1.03033 35 -0.00665 -0.77270 36 -0.00347 -0.51508 37 -0.00102 -0.25761 38 0.00000 0.00000 39 -0.00125 0.25775 40 -0.00518 0.51544 41 -0.01138 0.77313 42 -0.01911 1.03081 43 -0.02778 1.28851 44 -0.03696 1.54621 45 -0.04637 1.80392 46 -0.05576 2.06163 47 -0.06496 2.31935 48 -0.07374 2.57707 49 -0.08193 2.83479 50 -0.08931 3.09249 51 -0.09565 3.35017 52 -0.10074 3.60773 53 -0.10439 3.86481 54 -0.10656 4.11901 55 -0.10757 4.36358 56 -0.10813 4.60441 57 -0.10819 4.67160 -------------------------------------------------------------------------- Total number of points: 56 Total number of gradient calculations: 57 Total number of Hessian calculations: 1 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211660 -0.730623 -0.636657 2 6 0 2.208929 0.729561 -0.639788 3 6 0 1.630106 1.423249 0.362646 4 6 0 0.928990 0.770928 1.516043 5 6 0 0.927724 -0.772168 1.513211 6 6 0 1.629713 -1.420497 0.357575 7 1 0 2.723879 -1.221139 -1.459980 8 1 0 2.722474 1.223355 -1.458393 9 1 0 1.627799 2.509351 0.378460 10 1 0 1.390445 1.136087 2.456938 11 1 0 1.381846 -1.140462 2.462539 12 1 0 1.627225 -2.507623 0.374119 13 1 0 -0.123104 1.136514 1.527384 14 1 0 -0.128637 -1.138087 1.516033 15 6 0 -2.522435 -0.000793 0.386112 16 6 0 -1.067509 0.673363 -1.247881 17 6 0 -1.068659 -0.671112 -1.250049 18 1 0 -3.594915 -0.001074 0.149086 19 1 0 -0.583917 1.450099 -1.795558 20 1 0 -0.580746 -1.450319 -1.797512 21 1 0 -2.264859 -0.001173 1.450329 22 8 0 -1.916007 1.165519 -0.241434 23 8 0 -1.915623 -1.166136 -0.243731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460189 0.000000 3 C 2.444581 1.349486 0.000000 4 C 2.921304 2.507501 1.499137 0.000000 5 C 2.504426 2.920972 2.576236 1.543099 0.000000 6 C 1.342791 2.439871 2.843750 2.575928 1.499538 7 H 1.086662 2.177870 3.392800 4.005830 3.502515 8 H 2.180415 1.085208 2.132935 3.502649 4.004207 9 H 3.445111 2.131243 1.086220 2.191927 3.542052 10 H 3.705311 3.228759 2.127429 1.109758 2.178570 11 H 3.234436 3.715573 3.323221 2.180446 1.114941 12 H 2.126255 3.441764 3.930889 3.541246 2.190579 13 H 3.690582 3.209458 2.124282 1.113859 2.178877 14 H 3.205790 3.687802 3.314199 2.182410 1.117945 15 C 4.897996 4.896089 4.389993 3.712766 3.710656 16 C 3.619077 3.332864 3.230054 3.410983 3.700559 17 C 3.337706 3.616197 3.777626 3.704234 3.410478 18 H 5.904740 5.902606 5.419885 4.788557 4.786406 19 H 3.730128 3.107245 3.092000 3.703629 4.262802 20 H 3.108549 3.724847 4.220372 4.265313 3.700845 21 H 4.992678 4.991727 4.287515 3.286508 3.284962 22 O 4.559516 4.166994 3.606418 3.367259 3.862669 23 O 4.168756 4.556583 4.432245 3.865339 3.365512 6 7 8 9 10 6 C 0.000000 7 H 2.130833 0.000000 8 H 3.388484 2.444495 0.000000 9 H 3.929904 4.300908 2.495221 0.000000 10 H 3.316729 4.762017 4.136633 2.502451 0.000000 11 H 2.137927 4.146531 4.770600 4.210109 2.276572 12 H 1.087254 2.494315 4.298589 5.016976 4.203667 13 H 3.313476 4.752703 4.125496 2.504071 1.776205 14 H 2.124517 4.123153 4.748942 4.205110 2.892193 15 C 4.388246 5.693954 5.692961 4.850292 4.570716 16 C 3.773161 4.243672 3.835463 3.644246 4.470048 17 C 3.229124 3.837961 4.243242 4.476413 4.801553 18 H 5.418022 6.633613 6.632694 5.799276 5.610092 19 H 4.216215 4.264932 3.331263 3.277203 4.698982 20 H 3.087299 3.329714 4.263191 5.029067 5.354945 21 H 4.286757 5.903027 5.902002 4.754411 3.958266 22 O 4.429269 5.358128 4.795815 3.840406 4.267869 23 O 3.604951 4.796589 5.356959 5.143167 4.850147 11 12 13 14 15 11 H 0.000000 12 H 2.508155 0.000000 13 H 2.885136 4.203974 0.000000 14 H 1.782537 2.502528 2.274636 0.000000 15 C 4.566597 4.848094 2.890114 2.881047 0.000000 16 C 4.801720 4.473382 2.967912 3.435411 2.289373 17 C 4.473095 3.643966 3.446116 2.958533 2.289064 18 H 5.605214 5.796911 3.904777 3.895694 1.098360 19 H 5.357857 5.025954 3.369366 4.227603 3.259237 20 H 4.700619 3.272462 4.237461 3.358790 3.261825 21 H 3.952342 4.752772 2.426393 2.420814 1.094944 22 O 4.848181 5.140561 2.518741 3.404407 1.456659 23 O 4.265895 3.838372 3.413527 2.508162 1.457034 16 17 18 19 20 16 C 0.000000 17 C 1.344477 0.000000 18 H 2.965496 2.964541 0.000000 19 H 1.066364 2.243232 3.866996 0.000000 20 H 2.247011 1.070019 3.869726 2.900421 0.000000 21 H 3.028032 3.028490 1.860720 3.932879 3.935065 22 O 1.405383 2.260203 2.081389 2.066579 3.323690 23 O 2.260833 1.405373 2.081273 3.320586 2.068065 21 22 23 21 H 0.000000 22 O 2.084450 0.000000 23 O 2.085412 2.331656 0.000000 Symmetry turned off by external request. Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.7574928 0.8352891 0.8052105 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -1.18077 -1.07008 -1.06898 -0.97847 -0.95095 Alpha occ. eigenvalues -- -0.94760 -0.88536 -0.81194 -0.79566 -0.76016 Alpha occ. eigenvalues -- -0.65908 -0.63997 -0.62957 -0.58777 -0.58198 Alpha occ. eigenvalues -- -0.57568 -0.56387 -0.53310 -0.51045 -0.50613 Alpha occ. eigenvalues -- -0.49399 -0.48265 -0.47000 -0.46600 -0.44947 Alpha occ. eigenvalues -- -0.42646 -0.41660 -0.41255 -0.32019 -0.31989 Alpha virt. eigenvalues -- 0.02139 0.03200 0.05072 0.07246 0.08020 Alpha virt. eigenvalues -- 0.10115 0.14896 0.15367 0.15473 0.17067 Alpha virt. eigenvalues -- 0.17281 0.17371 0.18069 0.18373 0.20036 Alpha virt. eigenvalues -- 0.20598 0.20770 0.21054 0.21778 0.22103 Alpha virt. eigenvalues -- 0.22228 0.23037 0.23365 0.23768 0.24146 Alpha virt. eigenvalues -- 0.24258 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181125 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181383 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.114256 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260291 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.259572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.114910 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.860472 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.860889 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.868166 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.863013 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862819 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.868008 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.852602 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.852395 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 3.801254 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.015347 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.016493 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870401 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.810082 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.809207 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.871236 0.000000 0.000000 22 O 0.000000 0.000000 0.000000 6.403041 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 6.403037 Mulliken charges: 1 1 C -0.181125 2 C -0.181383 3 C -0.114256 4 C -0.260291 5 C -0.259572 6 C -0.114910 7 H 0.139528 8 H 0.139111 9 H 0.131834 10 H 0.136987 11 H 0.137181 12 H 0.131992 13 H 0.147398 14 H 0.147605 15 C 0.198746 16 C -0.015347 17 C -0.016493 18 H 0.129599 19 H 0.189918 20 H 0.190793 21 H 0.128764 22 O -0.403041 23 O -0.403037 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.041597 2 C -0.042272 3 C 0.017578 4 C 0.024094 5 C 0.025214 6 C 0.017082 15 C 0.457109 16 C 0.174570 17 C 0.174300 22 O -0.403041 23 O -0.403037 APT charges: 1 1 C -0.181125 2 C -0.181383 3 C -0.114256 4 C -0.260291 5 C -0.259572 6 C -0.114910 7 H 0.139528 8 H 0.139111 9 H 0.131834 10 H 0.136987 11 H 0.137181 12 H 0.131992 13 H 0.147398 14 H 0.147605 15 C 0.198746 16 C -0.015347 17 C -0.016493 18 H 0.129599 19 H 0.189918 20 H 0.190793 21 H 0.128764 22 O -0.403041 23 O -0.403037 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.041597 2 C -0.042272 3 C 0.017578 4 C 0.024094 5 C 0.025214 6 C 0.017082 15 C 0.457109 16 C 0.174570 17 C 0.174300 22 O -0.403041 23 O -0.403037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2760 Y= -0.0049 Z= 0.3776 Tot= 0.4677 N-N= 3.660285974081D+02 E-N=-6.559525867176D+02 KE=-3.722848152468D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 36.932 0.062 77.841 -23.422 0.206 55.435 This type of calculation cannot be archived. LAW OF COMPENSATION: NO CALCULATION IS EVER A COMPLETE FAILURE; IT CAN ALWAYS SERVE AS A BAD EXAMPLE. -- ANON Job cpu time: 0 days 0 hours 23 minutes 7.0 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:21:23 2017.